2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]-N-[[(5S)-2-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-oxazolidin-5-yl]methyl]pyrimidine-5-carboxamide;2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]-N-[3-oxo-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propyl]pyrimidine-5-carboxamide;1-[4-[2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]pyrimidin-5-yl]piperazin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-2,2-dimethyl-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperidin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one

C150H175F6N49O14 — CID 159080489

IUPAC2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]-N-[[(5S)-2-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-oxazolidin-5-yl]methyl]pyrimidine-5-carboxamide;2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]-N-[3-oxo-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propyl]pyrimidine-5-carboxamide;1-[4-[2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]pyrimidin-5-yl]piperazin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-2,2-dimethyl-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperidin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one
SMILESCC(C)(CN1CCc2n[nH]nc2C1)C(=O)N1CCN(c2cnc(NC3Cc4ccccc4C3)nc2)CC1.CC(F)(F)Oc1cccc(CNc2ncc(C(=O)NCCC(=O)N3CCc4n[nH]nc4C3)cn2)c1.CC(F)(F)Oc1cccc(CNc2ncc(C(=O)NC[C@H]3CN(c4ccc5[nH]c(=O)oc5c4)C(=O)O3)cn2)c1.CC(F)(F)Oc1cccc(CNc2ncc(N3CCN(C(=O)CCN4CCc5n[nH]nc5C4)CC3)cn2)c1.O=C(CCN1CCc2n[nH]nc2C1)N1CCC(c2cnc(NC3Cc4ccccc4C3)nc2)CC1.O=C(CCN1CCc2n[nH]nc2C1)N1CCN(c2cnc(NC3Cc4ccccc4C3)nc2)CC1
InChIInChI=1S/C27H35N9O.C26H32N8O.C25H31F2N9O2.C25H22F2N6O6.C25H31N9O.C22H24F2N8O3/c1-27(2,18-34-8-7-23-24(17-34)32-33-31-23)25(37)36-11-9-35(10-12-36)22-15-28-26(29-16-22)30-21-13-19-5-3-4-6-20(19)14-21;35-25(8-10-33-9-7-23-24(17-33)31-32-30-23)34-11-5-18(6-12-34)21-15-27-26(28-16-21)29-22-13-19-3-1-2-4-20(19)14-22;1-25(26,27)38-20-4-2-3-18(13-20)14-28-24-29-15-19(16-30-24)35-9-11-36(12-10-35)23(37)6-8-34-7-5-21-22(17-34)32-33-31-21;1-25(26,27)39-17-4-2-3-14(7-17)9-29-22-30-10-15(11-31-22)21(34)28-12-18-13-33(24(36)37-18)16-5-6-19-20(8-16)38-23(35)32-19;35-24(6-8-32-7-5-22-23(17-32)30-31-29-22)34-11-9-33(10-12-34)21-15-26-25(27-16-21)28-20-13-18-3-1-2-4-19(18)14-20;1-22(23,24)35-16-4-2-3-14(9-16)10-26-21-27-11-15(12-28-21)20(34)25-7-5-19(33)32-8-6-17-18(13-32)30-31-29-17/h3-6,15-16,21H,7-14,17-18H2,1-2H3,(H,28,29,30)(H,31,32,33);1-4,15-16,18,22H,5-14,17H2,(H,27,28,29)(H,30,31,32);2-4,13,15-16H,5-12,14,17H2,1H3,(H,28,29,30)(H,31,32,33);2-8,10-11,18H,9,12-13H2,1H3,(H,28,34)(H,32,35)(H,29,30,31);1-4,15-16,20H,5-14,17H2,(H,26,27,28)(H,29,30,31);2-4,9,11-12H,5-8,10,13H2,1H3,(H,25,34)(H,26,27,28)(H,29,30,31)/t;;;18-;;/m...0../s1
InChIKeyKAUHBYQVMOMKGF-SYRKZGHXSA-N
MW3002.37 g/mol
LogP12.97
Rot. Bonds45

About 2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]-N-[[(5S)-2-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-oxazolidin-5-yl]methyl]pyrimidine-5-carboxamide;2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]-N-[3-oxo-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propyl]pyrimidine-5-carboxamide;1-[4-[2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]pyrimidin-5-yl]piperazin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-2,2-dimethyl-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperidin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one

2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]-N-[[(5S)-2-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-oxazolidin-5-yl]methyl]pyrimidine-5-carboxamide;2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]-N-[3-oxo-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propyl]pyrimidine-5-carboxamide;1-[4-[2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]pyrimidin-5-yl]piperazin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-2,2-dimethyl-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperidin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one (PubChem CID 159080489) has the molecular formula C150H175F6N49O14 and a molecular weight of 3002.37 g/mol. Its IUPAC name is 2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]-N-[[(5S)-2-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-oxazolidin-5-yl]methyl]pyrimidine-5-carboxamide;2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]-N-[3-oxo-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propyl]pyrimidine-5-carboxamide;1-[4-[2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]pyrimidin-5-yl]piperazin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-2,2-dimethyl-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperidin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one.

Molecular Properties

Compound Name2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]-N-[[(5S)-2-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-oxazolidin-5-yl]methyl]pyrimidine-5-carboxamide;2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]-N-[3-oxo-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propyl]pyrimidine-5-carboxamide;1-[4-[2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]pyrimidin-5-yl]piperazin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-2,2-dimethyl-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperidin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one
PubChem CID159080489
Molecular FormulaC150H175F6N49O14
Molecular Weight3002.37 g/mol
Exact Mass3000.44
IUPAC Name2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]-N-[[(5S)-2-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-oxazolidin-5-yl]methyl]pyrimidine-5-carboxamide;2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]-N-[3-oxo-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propyl]pyrimidine-5-carboxamide;1-[4-[2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]pyrimidin-5-yl]piperazin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-2,2-dimethyl-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperidin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one
SMILESCC(C)(CN1CCc2n[nH]nc2C1)C(=O)N1CCN(c2cnc(NC3Cc4ccccc4C3)nc2)CC1.CC(F)(F)Oc1cccc(CNc2ncc(C(=O)NCCC(=O)N3CCc4n[nH]nc4C3)cn2)c1.CC(F)(F)Oc1cccc(CNc2ncc(C(=O)NC[C@H]3CN(c4ccc5[nH]c(=O)oc5c4)C(=O)O3)cn2)c1.CC(F)(F)Oc1cccc(CNc2ncc(N3CCN(C(=O)CCN4CCc5n[nH]nc5C4)CC3)cn2)c1.O=C(CCN1CCc2n[nH]nc2C1)N1CCC(c2cnc(NC3Cc4ccccc4C3)nc2)CC1.O=C(CCN1CCc2n[nH]nc2C1)N1CCN(c2cnc(NC3Cc4ccccc4C3)nc2)CC1
InChIInChI=1S/C27H35N9O.C26H32N8O.C25H31F2N9O2.C25H22F2N6O6.C25H31N9O.C22H24F2N8O3/c1-27(2,18-34-8-7-23-24(17-34)32-33-31-23)25(37)36-11-9-35(10-12-36)22-15-28-26(29-16-22)30-21-13-19-5-3-4-6-20(19)14-21;35-25(8-10-33-9-7-23-24(17-33)31-32-30-23)34-11-5-18(6-12-34)21-15-27-26(28-16-21)29-22-13-19-3-1-2-4-20(19)14-22;1-25(26,27)38-20-4-2-3-18(13-20)14-28-24-29-15-19(16-30-24)35-9-11-36(12-10-35)23(37)6-8-34-7-5-21-22(17-34)32-33-31-21;1-25(26,27)39-17-4-2-3-14(7-17)9-29-22-30-10-15(11-31-22)21(34)28-12-18-13-33(24(36)37-18)16-5-6-19-20(8-16)38-23(35)32-19;35-24(6-8-32-7-5-22-23(17-32)30-31-29-22)34-11-9-33(10-12-34)21-15-26-25(27-16-21)28-20-13-18-3-1-2-4-19(18)14-20;1-22(23,24)35-16-4-2-3-14(9-16)10-26-21-27-11-15(12-28-21)20(34)25-7-5-19(33)32-8-6-17-18(13-32)30-31-29-17/h3-6,15-16,21H,7-14,17-18H2,1-2H3,(H,28,29,30)(H,31,32,33);1-4,15-16,18,22H,5-14,17H2,(H,27,28,29)(H,30,31,32);2-4,13,15-16H,5-12,14,17H2,1H3,(H,28,29,30)(H,31,32,33);2-8,10-11,18H,9,12-13H2,1H3,(H,28,34)(H,32,35)(H,29,30,31);1-4,15-16,20H,5-14,17H2,(H,26,27,28)(H,29,30,31);2-4,9,11-12H,5-8,10,13H2,1H3,(H,25,34)(H,26,27,28)(H,29,30,31)/t;;;18-;;/m...0../s1
InChIKeyKAUHBYQVMOMKGF-SYRKZGHXSA-N
XLogP12.97
TPSA720.37 Ų
H-Bond Donors14
H-Bond Acceptors49
Rotatable Bonds45
Heavy Atoms219
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003002.37
LogP ≤ 512.97
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1049

Analyze 2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]-N-[[(5S)-2-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-oxazolidin-5-yl]methyl]pyrimidine-5-carboxamide;2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]-N-[3-oxo-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propyl]pyrimidine-5-carboxamide;1-[4-[2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]pyrimidin-5-yl]piperazin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-2,2-dimethyl-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperidin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one with MolForge

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Related Compounds

6-[(5S)-5-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]-3H-1,3-benzoxazol-2-one
CID 135381888
1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-3-piperazin-1-ylpropan-1-one
CID 178038417
1-(3-methylpyrrolidin-1-yl)-2-[4-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]piperazin-1-yl]ethanone
CID 146648095
[2-[4-[2-fluoro-4-[(5S)-2-oxo-5-[(propanethioylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl] 3-[(4-methylpiperazin-1-yl)methyl]benzoate
CID 10122191
N-[[1-(4-chlorophenyl)piperidin-4-yl]methyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide
CID 25259860
1-[[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-1-[2-oxo-2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethyl]pyrazol-3-yl]methyl]piperidin-3-one
CID 159399171
N-[[3-[4-[4-[6-[3-(aminomethyl)phenyl]hex-5-ynoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;tert-butyl N-[[3-[6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-6-oxohex-1-ynyl]phenyl]methyl]carbamate
CID 160616840
tert-butyl N-[[3-[3-fluoro-4-[4-(2-methylsulfanylacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 72519228
6-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110361367
N-[[3-[3-fluoro-4-[4-(1,3-oxazol-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67623432
5-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110662247
benzyl 4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperidine-1-carboxylate
CID 54088345

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]-N-[[(5S)-2-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-oxazolidin-5-yl]methyl]pyrimidine-5-carboxamide;2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]-N-[3-oxo-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propyl]pyrimidine-5-carboxamide;1-[4-[2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]pyrimidin-5-yl]piperazin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-2,2-dimethyl-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperidin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one?
The IUPAC name of 2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]-N-[[(5S)-2-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-oxazolidin-5-yl]methyl]pyrimidine-5-carboxamide;2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]-N-[3-oxo-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propyl]pyrimidine-5-carboxamide;1-[4-[2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]pyrimidin-5-yl]piperazin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-2,2-dimethyl-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperidin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one (CID 159080489) is 2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]-N-[[(5S)-2-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-oxazolidin-5-yl]methyl]pyrimidine-5-carboxamide;2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]-N-[3-oxo-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propyl]pyrimidine-5-carboxamide;1-[4-[2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]pyrimidin-5-yl]piperazin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-2,2-dimethyl-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperidin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one.
What is the SMILES notation for 2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]-N-[[(5S)-2-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-oxazolidin-5-yl]methyl]pyrimidine-5-carboxamide;2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]-N-[3-oxo-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propyl]pyrimidine-5-carboxamide;1-[4-[2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]pyrimidin-5-yl]piperazin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-2,2-dimethyl-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperidin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one?
The canonical SMILES for 2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]-N-[[(5S)-2-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-oxazolidin-5-yl]methyl]pyrimidine-5-carboxamide;2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]-N-[3-oxo-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propyl]pyrimidine-5-carboxamide;1-[4-[2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]pyrimidin-5-yl]piperazin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-2,2-dimethyl-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperidin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one is CC(C)(CN1CCc2n[nH]nc2C1)C(=O)N1CCN(c2cnc(NC3Cc4ccccc4C3)nc2)CC1.CC(F)(F)Oc1cccc(CNc2ncc(C(=O)NCCC(=O)N3CCc4n[nH]nc4C3)cn2)c1.CC(F)(F)Oc1cccc(CNc2ncc(C(=O)NC[C@H]3CN(c4ccc5[nH]c(=O)oc5c4)C(=O)O3)cn2)c1.CC(F)(F)Oc1cccc(CNc2ncc(N3CCN(C(=O)CCN4CCc5n[nH]nc5C4)CC3)cn2)c1.O=C(CCN1CCc2n[nH]nc2C1)N1CCC(c2cnc(NC3Cc4ccccc4C3)nc2)CC1.O=C(CCN1CCc2n[nH]nc2C1)N1CCN(c2cnc(NC3Cc4ccccc4C3)nc2)CC1.
What is the InChIKey of 2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]-N-[[(5S)-2-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-oxazolidin-5-yl]methyl]pyrimidine-5-carboxamide;2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]-N-[3-oxo-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propyl]pyrimidine-5-carboxamide;1-[4-[2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]pyrimidin-5-yl]piperazin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-2,2-dimethyl-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperidin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one?
The InChIKey is KAUHBYQVMOMKGF-SYRKZGHXSA-N. The full InChI is InChI=1S/C27H35N9O.C26H32N8O.C25H31F2N9O2.C25H22F2N6O6.C25H31N9O.C22H24F2N8O3/c1-27(2,18-34-8-7-23-24(17-34)32-33-31-23)25(37)36-11-9-35(10-12-36)22-15-28-26(29-16-22)30-21-13-19-5-3-4-6-20(19)14-21;35-25(8-10-33-9-7-23-24(17-33)31-32-30-23)34-11-5-18(6-12-34)21-15-27-26(28-16-21)29-22-13-19-3-1-2-4-20(19)14-22;1-25(26,27)38-20-4-2-3-18(13-20)14-28-24-29-15-19(16-30-24)35-9-11-36(12-10-35)23(37)6-8-34-7-5-21-22(17-34)32-33-31-21;1-25(26,27)39-17-4-2-3-14(7-17)9-29-22-30-10-15(11-31-22)21(34)28-12-18-13-33(24(36)37-18)16-5-6-19-20(8-16)38-23(35)32-19;35-24(6-8-32-7-5-22-23(17-32)30-31-29-22)34-11-9-33(10-12-34)21-15-26-25(27-16-21)28-20-13-18-3-1-2-4-19(18)14-20;1-22(23,24)35-16-4-2-3-14(9-16)10-26-21-27-11-15(12-28-21)20(34)25-7-5-19(33)32-8-6-17-18(13-32)30-31-29-17/h3-6,15-16,21H,7-14,17-18H2,1-2H3,(H,28,29,30)(H,31,32,33);1-4,15-16,18,22H,5-14,17H2,(H,27,28,29)(H,30,31,32);2-4,13,15-16H,5-12,14,17H2,1H3,(H,28,29,30)(H,31,32,33);2-8,10-11,18H,9,12-13H2,1H3,(H,28,34)(H,32,35)(H,29,30,31);1-4,15-16,20H,5-14,17H2,(H,26,27,28)(H,29,30,31);2-4,9,11-12H,5-8,10,13H2,1H3,(H,25,34)(H,26,27,28)(H,29,30,31)/t;;;18-;;/m...0../s1.
What are the key properties of 2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]-N-[[(5S)-2-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-oxazolidin-5-yl]methyl]pyrimidine-5-carboxamide;2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]-N-[3-oxo-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propyl]pyrimidine-5-carboxamide;1-[4-[2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]pyrimidin-5-yl]piperazin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-2,2-dimethyl-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperidin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one?
2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]-N-[[(5S)-2-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-oxazolidin-5-yl]methyl]pyrimidine-5-carboxamide;2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]-N-[3-oxo-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propyl]pyrimidine-5-carboxamide;1-[4-[2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]pyrimidin-5-yl]piperazin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-2,2-dimethyl-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperidin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one has a molecular weight of 3002.37 g/mol, XLogP of 12.97, 45 rotatable bonds, 14 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]-N-[[(5S)-2-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3-oxazolidin-5-yl]methyl]pyrimidine-5-carboxamide;2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]-N-[3-oxo-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propyl]pyrimidine-5-carboxamide;1-[4-[2-[[3-(1,1-difluoroethoxy)phenyl]methylamino]pyrimidin-5-yl]piperazin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-2,2-dimethyl-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperazin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one;1-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]piperidin-1-yl]-3-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)propan-1-one is sourced from PubChem (CID 159080489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).