5-bromo-2-fluoropyridine;2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethanol;[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl] trifluoromethanesulfonate;tert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate;tert-butyl 4-(1,1-difluoro-2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-[2,2-difluoro-2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-[6-[4-(1,1-difluoro-2-piperazin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrido[4,3-b]indole;2,2-difluoro-2-piperidin-4-ylethanol;5-[4-[2,2-difluoro-2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrido[4,3-b]indole

C208H249BBr4F21N37O24S — CID 167541069

IUPAC5-bromo-2-fluoropyridine;2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethanol;[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl] trifluoromethanesulfonate;tert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate;tert-butyl 4-(1,1-difluoro-2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-[2,2-difluoro-2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-[6-[4-(1,1-difluoro-2-piperazin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrido[4,3-b]indole;2,2-difluoro-2-piperidin-4-ylethanol;5-[4-[2,2-difluoro-2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrido[4,3-b]indole
SMILESCC(C)(C)OC(=O)N1CCC(C(F)(F)CO)CC1.CC(C)(C)OC(=O)N1CCN(CC(F)(F)C2CCN(c3ccc(-c4ccc5c(c4)[nH]c4ccncc45)cn3)CC2)CC1.CC(C)(C)OC(=O)N1CCN(CC(F)(F)C2CCN(c3ccc(Br)cn3)CC2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC1(C)OB(c2ccc3c(c2)[nH]c2ccncc23)OC1(C)C.FC(F)(CN1CCNCC1)C1CCN(c2ccc(-c3ccc4c(c3)[nH]c3ccncc34)cn2)CC1.Fc1ccc(Br)cn1.O=C1CCC(N2C(=O)c3ccc(F)cc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccc(N4CCN(CC(F)(F)C5CCN(c6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)CC4)cc3C2=O)C(=O)N1.O=S(=O)(OCC(F)(F)C1CCN(c2ccc(Br)cn2)CC1)C(F)(F)F.OCC(F)(F)C1CCN(c2ccc(Br)cn2)CC1.OCC(F)(F)C1CCNCC1
InChIInChI=1S/C40H38F2N8O4.C32H38F2N6O2.C27H30F2N6.C21H31BrF2N4O2.C17H19BN2O2.C13H14BrF5N2O3S.C13H9FN2O4.C12H15BrF2N2O.C12H21F2NO3.C9H18N2O2.C7H13F2NO.C5H3BrFN/c41-40(42,23-47-15-17-48(18-16-47)27-3-5-29-30(20-27)39(54)50(38(29)53)34-6-8-36(51)46-37(34)52)26-10-13-49(14-11-26)35-7-2-25(21-44-35)24-1-4-28-31-22-43-12-9-32(31)45-33(28)19-24;1-31(2,3)42-30(41)40-16-14-38(15-17-40)21-32(33,34)24-9-12-39(13-10-24)29-7-5-23(19-36-29)22-4-6-25-26-20-35-11-8-27(26)37-28(25)18-22;28-27(29,18-34-13-9-30-10-14-34)21-6-11-35(12-7-21)26-4-2-20(16-32-26)19-1-3-22-23-17-31-8-5-24(23)33-25(22)15-19;1-20(2,3)30-19(29)28-12-10-26(11-13-28)15-21(23,24)16-6-8-27(9-7-16)18-5-4-17(22)14-25-18;1-16(2)17(3,4)22-18(21-16)11-5-6-12-13-10-19-8-7-14(13)20-15(12)9-11;14-10-1-2-11(20-7-10)21-5-3-9(4-6-21)12(15,16)8-24-25(22,23)13(17,18)19;14-6-1-2-7-8(5-6)13(20)16(12(7)19)9-3-4-10(17)15-11(9)18;13-10-1-2-11(16-7-10)17-5-3-9(4-6-17)12(14,15)8-18;1-11(2,3)18-10(17)15-6-4-9(5-7-15)12(13,14)8-16;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-7(9,5-11)6-1-3-10-4-2-6;6-4-1-2-5(7)8-3-4/h1-5,7,9,12,19-22,26,34,45H,6,8,10-11,13-18,23H2,(H,46,51,52);4-8,11,18-20,24,37H,9-10,12-17,21H2,1-3H3;1-5,8,15-17,21,30,33H,6-7,9-14,18H2;4-5,14,16H,6-13,15H2,1-3H3;5-10,20H,1-4H3;1-2,7,9H,3-6,8H2;1-2,5,9H,3-4H2,(H,15,17,18);1-2,7,9,18H,3-6,8H2;9,16H,4-8H2,1-3H3;10H,4-7H2,1-3H3;6,10-11H,1-5H2;1-3H
InChIKeyBEUCXNRTDANMSS-UHFFFAOYSA-N
MW4412.97 g/mol
LogP35.00
Rot. Bonds35

About 5-bromo-2-fluoropyridine;2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethanol;[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl] trifluoromethanesulfonate;tert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate;tert-butyl 4-(1,1-difluoro-2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-[2,2-difluoro-2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-[6-[4-(1,1-difluoro-2-piperazin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrido[4,3-b]indole;2,2-difluoro-2-piperidin-4-ylethanol;5-[4-[2,2-difluoro-2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrido[4,3-b]indole

5-bromo-2-fluoropyridine;2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethanol;[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl] trifluoromethanesulfonate;tert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate;tert-butyl 4-(1,1-difluoro-2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-[2,2-difluoro-2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-[6-[4-(1,1-difluoro-2-piperazin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrido[4,3-b]indole;2,2-difluoro-2-piperidin-4-ylethanol;5-[4-[2,2-difluoro-2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrido[4,3-b]indole (PubChem CID 167541069) has the molecular formula C208H249BBr4F21N37O24S and a molecular weight of 4412.97 g/mol. Its IUPAC name is 5-bromo-2-fluoropyridine;2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethanol;[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl] trifluoromethanesulfonate;tert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate;tert-butyl 4-(1,1-difluoro-2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-[2,2-difluoro-2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-[6-[4-(1,1-difluoro-2-piperazin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrido[4,3-b]indole;2,2-difluoro-2-piperidin-4-ylethanol;5-[4-[2,2-difluoro-2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name5-bromo-2-fluoropyridine;2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethanol;[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl] trifluoromethanesulfonate;tert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate;tert-butyl 4-(1,1-difluoro-2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-[2,2-difluoro-2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-[6-[4-(1,1-difluoro-2-piperazin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrido[4,3-b]indole;2,2-difluoro-2-piperidin-4-ylethanol;5-[4-[2,2-difluoro-2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrido[4,3-b]indole
PubChem CID167541069
Molecular FormulaC208H249BBr4F21N37O24S
Molecular Weight4412.97 g/mol
Exact Mass4406.56
IUPAC Name5-bromo-2-fluoropyridine;2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethanol;[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl] trifluoromethanesulfonate;tert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate;tert-butyl 4-(1,1-difluoro-2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-[2,2-difluoro-2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-[6-[4-(1,1-difluoro-2-piperazin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrido[4,3-b]indole;2,2-difluoro-2-piperidin-4-ylethanol;5-[4-[2,2-difluoro-2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrido[4,3-b]indole
SMILESCC(C)(C)OC(=O)N1CCC(C(F)(F)CO)CC1.CC(C)(C)OC(=O)N1CCN(CC(F)(F)C2CCN(c3ccc(-c4ccc5c(c4)[nH]c4ccncc45)cn3)CC2)CC1.CC(C)(C)OC(=O)N1CCN(CC(F)(F)C2CCN(c3ccc(Br)cn3)CC2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC1(C)OB(c2ccc3c(c2)[nH]c2ccncc23)OC1(C)C.FC(F)(CN1CCNCC1)C1CCN(c2ccc(-c3ccc4c(c3)[nH]c3ccncc34)cn2)CC1.Fc1ccc(Br)cn1.O=C1CCC(N2C(=O)c3ccc(F)cc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccc(N4CCN(CC(F)(F)C5CCN(c6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)CC4)cc3C2=O)C(=O)N1.O=S(=O)(OCC(F)(F)C1CCN(c2ccc(Br)cn2)CC1)C(F)(F)F.OCC(F)(F)C1CCN(c2ccc(Br)cn2)CC1.OCC(F)(F)C1CCNCC1
InChIInChI=1S/C40H38F2N8O4.C32H38F2N6O2.C27H30F2N6.C21H31BrF2N4O2.C17H19BN2O2.C13H14BrF5N2O3S.C13H9FN2O4.C12H15BrF2N2O.C12H21F2NO3.C9H18N2O2.C7H13F2NO.C5H3BrFN/c41-40(42,23-47-15-17-48(18-16-47)27-3-5-29-30(20-27)39(54)50(38(29)53)34-6-8-36(51)46-37(34)52)26-10-13-49(14-11-26)35-7-2-25(21-44-35)24-1-4-28-31-22-43-12-9-32(31)45-33(28)19-24;1-31(2,3)42-30(41)40-16-14-38(15-17-40)21-32(33,34)24-9-12-39(13-10-24)29-7-5-23(19-36-29)22-4-6-25-26-20-35-11-8-27(26)37-28(25)18-22;28-27(29,18-34-13-9-30-10-14-34)21-6-11-35(12-7-21)26-4-2-20(16-32-26)19-1-3-22-23-17-31-8-5-24(23)33-25(22)15-19;1-20(2,3)30-19(29)28-12-10-26(11-13-28)15-21(23,24)16-6-8-27(9-7-16)18-5-4-17(22)14-25-18;1-16(2)17(3,4)22-18(21-16)11-5-6-12-13-10-19-8-7-14(13)20-15(12)9-11;14-10-1-2-11(20-7-10)21-5-3-9(4-6-21)12(15,16)8-24-25(22,23)13(17,18)19;14-6-1-2-7-8(5-6)13(20)16(12(7)19)9-3-4-10(17)15-11(9)18;13-10-1-2-11(16-7-10)17-5-3-9(4-6-17)12(14,15)8-18;1-11(2,3)18-10(17)15-6-4-9(5-7-15)12(13,14)8-16;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-7(9,5-11)6-1-3-10-4-2-6;6-4-1-2-5(7)8-3-4/h1-5,7,9,12,19-22,26,34,45H,6,8,10-11,13-18,23H2,(H,46,51,52);4-8,11,18-20,24,37H,9-10,12-17,21H2,1-3H3;1-5,8,15-17,21,30,33H,6-7,9-14,18H2;4-5,14,16H,6-13,15H2,1-3H3;5-10,20H,1-4H3;1-2,7,9H,3-6,8H2;1-2,5,9H,3-4H2,(H,15,17,18);1-2,7,9,18H,3-6,8H2;9,16H,4-8H2,1-3H3;10H,4-7H2,1-3H3;6,10-11H,1-5H2;1-3H
InChIKeyBEUCXNRTDANMSS-UHFFFAOYSA-N
XLogP35.00
TPSA684.46 Ų
H-Bond Donors12
H-Bond Acceptors49
Rotatable Bonds35
Heavy Atoms296
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004412.97
LogP ≤ 535.00
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1049

Analyze 5-bromo-2-fluoropyridine;2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethanol;[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl] trifluoromethanesulfonate;tert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate;tert-butyl 4-(1,1-difluoro-2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-[2,2-difluoro-2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-[6-[4-(1,1-difluoro-2-piperazin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrido[4,3-b]indole;2,2-difluoro-2-piperidin-4-ylethanol;5-[4-[2,2-difluoro-2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrido[4,3-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoropyridine;2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethanol;[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl] trifluoromethanesulfonate;tert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate;tert-butyl 4-(1,1-difluoro-2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-[2,2-difluoro-2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-[6-[4-(1,1-difluoro-2-piperazin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrido[4,3-b]indole;2,2-difluoro-2-piperidin-4-ylethanol;5-[4-[2,2-difluoro-2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrido[4,3-b]indole?
The IUPAC name of 5-bromo-2-fluoropyridine;2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethanol;[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl] trifluoromethanesulfonate;tert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate;tert-butyl 4-(1,1-difluoro-2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-[2,2-difluoro-2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-[6-[4-(1,1-difluoro-2-piperazin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrido[4,3-b]indole;2,2-difluoro-2-piperidin-4-ylethanol;5-[4-[2,2-difluoro-2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrido[4,3-b]indole (CID 167541069) is 5-bromo-2-fluoropyridine;2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethanol;[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl] trifluoromethanesulfonate;tert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate;tert-butyl 4-(1,1-difluoro-2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-[2,2-difluoro-2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-[6-[4-(1,1-difluoro-2-piperazin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrido[4,3-b]indole;2,2-difluoro-2-piperidin-4-ylethanol;5-[4-[2,2-difluoro-2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrido[4,3-b]indole.
What is the SMILES notation for 5-bromo-2-fluoropyridine;2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethanol;[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl] trifluoromethanesulfonate;tert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate;tert-butyl 4-(1,1-difluoro-2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-[2,2-difluoro-2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-[6-[4-(1,1-difluoro-2-piperazin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrido[4,3-b]indole;2,2-difluoro-2-piperidin-4-ylethanol;5-[4-[2,2-difluoro-2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrido[4,3-b]indole?
The canonical SMILES for 5-bromo-2-fluoropyridine;2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethanol;[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl] trifluoromethanesulfonate;tert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate;tert-butyl 4-(1,1-difluoro-2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-[2,2-difluoro-2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-[6-[4-(1,1-difluoro-2-piperazin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrido[4,3-b]indole;2,2-difluoro-2-piperidin-4-ylethanol;5-[4-[2,2-difluoro-2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrido[4,3-b]indole is CC(C)(C)OC(=O)N1CCC(C(F)(F)CO)CC1.CC(C)(C)OC(=O)N1CCN(CC(F)(F)C2CCN(c3ccc(-c4ccc5c(c4)[nH]c4ccncc45)cn3)CC2)CC1.CC(C)(C)OC(=O)N1CCN(CC(F)(F)C2CCN(c3ccc(Br)cn3)CC2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC1(C)OB(c2ccc3c(c2)[nH]c2ccncc23)OC1(C)C.FC(F)(CN1CCNCC1)C1CCN(c2ccc(-c3ccc4c(c3)[nH]c3ccncc34)cn2)CC1.Fc1ccc(Br)cn1.O=C1CCC(N2C(=O)c3ccc(F)cc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccc(N4CCN(CC(F)(F)C5CCN(c6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)CC4)cc3C2=O)C(=O)N1.O=S(=O)(OCC(F)(F)C1CCN(c2ccc(Br)cn2)CC1)C(F)(F)F.OCC(F)(F)C1CCN(c2ccc(Br)cn2)CC1.OCC(F)(F)C1CCNCC1.
What is the InChIKey of 5-bromo-2-fluoropyridine;2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethanol;[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl] trifluoromethanesulfonate;tert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate;tert-butyl 4-(1,1-difluoro-2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-[2,2-difluoro-2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-[6-[4-(1,1-difluoro-2-piperazin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrido[4,3-b]indole;2,2-difluoro-2-piperidin-4-ylethanol;5-[4-[2,2-difluoro-2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrido[4,3-b]indole?
The InChIKey is BEUCXNRTDANMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38F2N8O4.C32H38F2N6O2.C27H30F2N6.C21H31BrF2N4O2.C17H19BN2O2.C13H14BrF5N2O3S.C13H9FN2O4.C12H15BrF2N2O.C12H21F2NO3.C9H18N2O2.C7H13F2NO.C5H3BrFN/c41-40(42,23-47-15-17-48(18-16-47)27-3-5-29-30(20-27)39(54)50(38(29)53)34-6-8-36(51)46-37(34)52)26-10-13-49(14-11-26)35-7-2-25(21-44-35)24-1-4-28-31-22-43-12-9-32(31)45-33(28)19-24;1-31(2,3)42-30(41)40-16-14-38(15-17-40)21-32(33,34)24-9-12-39(13-10-24)29-7-5-23(19-36-29)22-4-6-25-26-20-35-11-8-27(26)37-28(25)18-22;28-27(29,18-34-13-9-30-10-14-34)21-6-11-35(12-7-21)26-4-2-20(16-32-26)19-1-3-22-23-17-31-8-5-24(23)33-25(22)15-19;1-20(2,3)30-19(29)28-12-10-26(11-13-28)15-21(23,24)16-6-8-27(9-7-16)18-5-4-17(22)14-25-18;1-16(2)17(3,4)22-18(21-16)11-5-6-12-13-10-19-8-7-14(13)20-15(12)9-11;14-10-1-2-11(20-7-10)21-5-3-9(4-6-21)12(15,16)8-24-25(22,23)13(17,18)19;14-6-1-2-7-8(5-6)13(20)16(12(7)19)9-3-4-10(17)15-11(9)18;13-10-1-2-11(16-7-10)17-5-3-9(4-6-17)12(14,15)8-18;1-11(2,3)18-10(17)15-6-4-9(5-7-15)12(13,14)8-16;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-7(9,5-11)6-1-3-10-4-2-6;6-4-1-2-5(7)8-3-4/h1-5,7,9,12,19-22,26,34,45H,6,8,10-11,13-18,23H2,(H,46,51,52);4-8,11,18-20,24,37H,9-10,12-17,21H2,1-3H3;1-5,8,15-17,21,30,33H,6-7,9-14,18H2;4-5,14,16H,6-13,15H2,1-3H3;5-10,20H,1-4H3;1-2,7,9H,3-6,8H2;1-2,5,9H,3-4H2,(H,15,17,18);1-2,7,9,18H,3-6,8H2;9,16H,4-8H2,1-3H3;10H,4-7H2,1-3H3;6,10-11H,1-5H2;1-3H.
What are the key properties of 5-bromo-2-fluoropyridine;2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethanol;[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl] trifluoromethanesulfonate;tert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate;tert-butyl 4-(1,1-difluoro-2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-[2,2-difluoro-2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-[6-[4-(1,1-difluoro-2-piperazin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrido[4,3-b]indole;2,2-difluoro-2-piperidin-4-ylethanol;5-[4-[2,2-difluoro-2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrido[4,3-b]indole?
5-bromo-2-fluoropyridine;2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethanol;[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl] trifluoromethanesulfonate;tert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate;tert-butyl 4-(1,1-difluoro-2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-[2,2-difluoro-2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-[6-[4-(1,1-difluoro-2-piperazin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrido[4,3-b]indole;2,2-difluoro-2-piperidin-4-ylethanol;5-[4-[2,2-difluoro-2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrido[4,3-b]indole has a molecular weight of 4412.97 g/mol, XLogP of 35.00, 35 rotatable bonds, 12 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoropyridine;2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethanol;[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl] trifluoromethanesulfonate;tert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate;tert-butyl 4-(1,1-difluoro-2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-[2,2-difluoro-2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;7-[6-[4-(1,1-difluoro-2-piperazin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]-5H-pyrido[4,3-b]indole;2,2-difluoro-2-piperidin-4-ylethanol;5-[4-[2,2-difluoro-2-[1-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-5-fluoroisoindole-1,3-dione;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrido[4,3-b]indole is sourced from PubChem (CID 167541069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).