(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 2-bromoacetate;tert-butyl 4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazine-1-carboxylate;tert-butyl 2-[4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazin-1-yl]acetate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;(2S,4R)-1-[(2S)-2-[[2-[4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[3-(4-piperazin-1-ylphenyl)-7H-cyclopenta[b]pyridin-5-yl]methanone;oxolane

C201H232BBr2F10N19O30S6 — CID 157435697

IUPAC(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 2-bromoacetate;tert-butyl 4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazine-1-carboxylate;tert-butyl 2-[4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazin-1-yl]acetate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;(2S,4R)-1-[(2S)-2-[[2-[4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[3-(4-piperazin-1-ylphenyl)-7H-cyclopenta[b]pyridin-5-yl]methanone;oxolane
SMILESC1CCOC1.CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)N1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(N5CCN(CC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)(C)C)CC5)cc4)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(N5CCN(CC(=O)OC(C)(C)C)CC5)cc4)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(N5CCNCC5)cc4)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(Br)cc32)c1F
InChIInChI=1S/C53H59F2N7O7S2.C35H39F2N3O5S.C34H37F2N3O5S.C29H29F2N3O3S.C21H33BN2O4.C19H16BrF2NO3S.C6H11BrO2.C4H8O/c1-6-23-71(68,69)30-36-13-17-42(54)46(47(36)55)48(65)40-16-18-43-41(40)24-37(27-56-43)34-11-14-38(15-12-34)61-21-19-60(20-22-61)29-45(64)59-50(53(3,4)5)52(67)62-28-39(63)25-44(62)51(66)57-26-33-7-9-35(10-8-33)49-32(2)58-31-70-49;1-5-18-46(43,44)22-24-8-12-29(36)32(33(24)37)34(42)27-11-13-30-28(27)19-25(20-38-30)23-6-9-26(10-7-23)40-16-14-39(15-17-40)21-31(41)45-35(2,3)4;1-5-18-45(42,43)21-23-8-12-28(35)30(31(23)36)32(40)26-11-13-29-27(26)19-24(20-37-29)22-6-9-25(10-7-22)38-14-16-39(17-15-38)33(41)44-34(2,3)4;1-2-15-38(36,37)18-20-5-9-25(30)27(28(20)31)29(35)23-8-10-26-24(23)16-21(17-33-26)19-3-6-22(7-4-19)34-13-11-32-12-14-34;1-19(2,3)26-18(25)24-14-12-23(13-15-24)17-10-8-16(9-11-17)22-27-20(4,5)21(6,7)28-22;1-2-7-27(25,26)10-11-3-5-15(21)17(18(11)22)19(24)13-4-6-16-14(13)8-12(20)9-23-16;1-6(2,3)9-5(8)4-7;1-2-4-5-3-1/h7-17,24,27,31,39,44,50,63H,6,18-23,25-26,28-30H2,1-5H3,(H,57,66)(H,59,64);6-12,19-20H,5,13-18,21-22H2,1-4H3;6-12,19-20H,5,13-18,21H2,1-4H3;3-9,16-17,32H,2,10-15,18H2,1H3;8-11H,12-15H2,1-7H3;3-5,8-9H,2,6-7,10H2,1H3;4H2,1-3H3;1-4H2/t39-,44+,50-;;;;;;;/m1......./s1
InChIKeyBRBKXCFOWXMITR-RICPHHTQSA-N
MW3947.17 g/mol
LogP32.82
Rot. Bonds51

About (3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 2-bromoacetate;tert-butyl 4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazine-1-carboxylate;tert-butyl 2-[4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazin-1-yl]acetate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;(2S,4R)-1-[(2S)-2-[[2-[4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[3-(4-piperazin-1-ylphenyl)-7H-cyclopenta[b]pyridin-5-yl]methanone;oxolane

(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 2-bromoacetate;tert-butyl 4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazine-1-carboxylate;tert-butyl 2-[4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazin-1-yl]acetate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;(2S,4R)-1-[(2S)-2-[[2-[4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[3-(4-piperazin-1-ylphenyl)-7H-cyclopenta[b]pyridin-5-yl]methanone;oxolane (PubChem CID 157435697) has the molecular formula C201H232BBr2F10N19O30S6 and a molecular weight of 3947.17 g/mol. Its IUPAC name is (3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 2-bromoacetate;tert-butyl 4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazine-1-carboxylate;tert-butyl 2-[4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazin-1-yl]acetate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;(2S,4R)-1-[(2S)-2-[[2-[4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[3-(4-piperazin-1-ylphenyl)-7H-cyclopenta[b]pyridin-5-yl]methanone;oxolane.

Molecular Properties

Compound Name(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 2-bromoacetate;tert-butyl 4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazine-1-carboxylate;tert-butyl 2-[4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazin-1-yl]acetate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;(2S,4R)-1-[(2S)-2-[[2-[4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[3-(4-piperazin-1-ylphenyl)-7H-cyclopenta[b]pyridin-5-yl]methanone;oxolane
PubChem CID157435697
Molecular FormulaC201H232BBr2F10N19O30S6
Molecular Weight3947.17 g/mol
Exact Mass3942.38
IUPAC Name(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 2-bromoacetate;tert-butyl 4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazine-1-carboxylate;tert-butyl 2-[4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazin-1-yl]acetate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;(2S,4R)-1-[(2S)-2-[[2-[4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[3-(4-piperazin-1-ylphenyl)-7H-cyclopenta[b]pyridin-5-yl]methanone;oxolane
SMILESC1CCOC1.CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)N1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(N5CCN(CC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)(C)C)CC5)cc4)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(N5CCN(CC(=O)OC(C)(C)C)CC5)cc4)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(N5CCNCC5)cc4)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(Br)cc32)c1F
InChIInChI=1S/C53H59F2N7O7S2.C35H39F2N3O5S.C34H37F2N3O5S.C29H29F2N3O3S.C21H33BN2O4.C19H16BrF2NO3S.C6H11BrO2.C4H8O/c1-6-23-71(68,69)30-36-13-17-42(54)46(47(36)55)48(65)40-16-18-43-41(40)24-37(27-56-43)34-11-14-38(15-12-34)61-21-19-60(20-22-61)29-45(64)59-50(53(3,4)5)52(67)62-28-39(63)25-44(62)51(66)57-26-33-7-9-35(10-8-33)49-32(2)58-31-70-49;1-5-18-46(43,44)22-24-8-12-29(36)32(33(24)37)34(42)27-11-13-30-28(27)19-25(20-38-30)23-6-9-26(10-7-23)40-16-14-39(15-17-40)21-31(41)45-35(2,3)4;1-5-18-45(42,43)21-23-8-12-28(35)30(31(23)36)32(40)26-11-13-29-27(26)19-24(20-37-29)22-6-9-25(10-7-22)38-14-16-39(17-15-38)33(41)44-34(2,3)4;1-2-15-38(36,37)18-20-5-9-25(30)27(28(20)31)29(35)23-8-10-26-24(23)16-21(17-33-26)19-3-6-22(7-4-19)34-13-11-32-12-14-34;1-19(2,3)26-18(25)24-14-12-23(13-15-24)17-10-8-16(9-11-17)22-27-20(4,5)21(6,7)28-22;1-2-7-27(25,26)10-11-3-5-15(21)17(18(11)22)19(24)13-4-6-16-14(13)8-12(20)9-23-16;1-6(2,3)9-5(8)4-7;1-2-4-5-3-1/h7-17,24,27,31,39,44,50,63H,6,18-23,25-26,28-30H2,1-5H3,(H,57,66)(H,59,64);6-12,19-20H,5,13-18,21-22H2,1-4H3;6-12,19-20H,5,13-18,21H2,1-4H3;3-9,16-17,32H,2,10-15,18H2,1H3;8-11H,12-15H2,1-7H3;3-5,8-9H,2,6-7,10H2,1H3;4H2,1-3H3;1-4H2/t39-,44+,50-;;;;;;;/m1......./s1
InChIKeyBRBKXCFOWXMITR-RICPHHTQSA-N
XLogP32.82
TPSA606.21 Ų
H-Bond Donors4
H-Bond Acceptors45
Rotatable Bonds51
Heavy Atoms269
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003947.17
LogP ≤ 532.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1045

Analyze (3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 2-bromoacetate;tert-butyl 4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazine-1-carboxylate;tert-butyl 2-[4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazin-1-yl]acetate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;(2S,4R)-1-[(2S)-2-[[2-[4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[3-(4-piperazin-1-ylphenyl)-7H-cyclopenta[b]pyridin-5-yl]methanone;oxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 2-bromoacetate;tert-butyl 4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazine-1-carboxylate;tert-butyl 2-[4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazin-1-yl]acetate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;(2S,4R)-1-[(2S)-2-[[2-[4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[3-(4-piperazin-1-ylphenyl)-7H-cyclopenta[b]pyridin-5-yl]methanone;oxolane?
The IUPAC name of (3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 2-bromoacetate;tert-butyl 4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazine-1-carboxylate;tert-butyl 2-[4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazin-1-yl]acetate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;(2S,4R)-1-[(2S)-2-[[2-[4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[3-(4-piperazin-1-ylphenyl)-7H-cyclopenta[b]pyridin-5-yl]methanone;oxolane (CID 157435697) is (3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 2-bromoacetate;tert-butyl 4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazine-1-carboxylate;tert-butyl 2-[4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazin-1-yl]acetate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;(2S,4R)-1-[(2S)-2-[[2-[4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[3-(4-piperazin-1-ylphenyl)-7H-cyclopenta[b]pyridin-5-yl]methanone;oxolane.
What is the SMILES notation for (3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 2-bromoacetate;tert-butyl 4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazine-1-carboxylate;tert-butyl 2-[4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazin-1-yl]acetate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;(2S,4R)-1-[(2S)-2-[[2-[4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[3-(4-piperazin-1-ylphenyl)-7H-cyclopenta[b]pyridin-5-yl]methanone;oxolane?
The canonical SMILES for (3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 2-bromoacetate;tert-butyl 4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazine-1-carboxylate;tert-butyl 2-[4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazin-1-yl]acetate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;(2S,4R)-1-[(2S)-2-[[2-[4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[3-(4-piperazin-1-ylphenyl)-7H-cyclopenta[b]pyridin-5-yl]methanone;oxolane is C1CCOC1.CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)N1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(N5CCN(CC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)(C)C)CC5)cc4)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(N5CCN(CC(=O)OC(C)(C)C)CC5)cc4)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(N5CCNCC5)cc4)cc32)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)C2=CCc3ncc(Br)cc32)c1F.
What is the InChIKey of (3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 2-bromoacetate;tert-butyl 4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazine-1-carboxylate;tert-butyl 2-[4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazin-1-yl]acetate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;(2S,4R)-1-[(2S)-2-[[2-[4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[3-(4-piperazin-1-ylphenyl)-7H-cyclopenta[b]pyridin-5-yl]methanone;oxolane?
The InChIKey is BRBKXCFOWXMITR-RICPHHTQSA-N. The full InChI is InChI=1S/C53H59F2N7O7S2.C35H39F2N3O5S.C34H37F2N3O5S.C29H29F2N3O3S.C21H33BN2O4.C19H16BrF2NO3S.C6H11BrO2.C4H8O/c1-6-23-71(68,69)30-36-13-17-42(54)46(47(36)55)48(65)40-16-18-43-41(40)24-37(27-56-43)34-11-14-38(15-12-34)61-21-19-60(20-22-61)29-45(64)59-50(53(3,4)5)52(67)62-28-39(63)25-44(62)51(66)57-26-33-7-9-35(10-8-33)49-32(2)58-31-70-49;1-5-18-46(43,44)22-24-8-12-29(36)32(33(24)37)34(42)27-11-13-30-28(27)19-25(20-38-30)23-6-9-26(10-7-23)40-16-14-39(15-17-40)21-31(41)45-35(2,3)4;1-5-18-45(42,43)21-23-8-12-28(35)30(31(23)36)32(40)26-11-13-29-27(26)19-24(20-37-29)22-6-9-25(10-7-22)38-14-16-39(17-15-38)33(41)44-34(2,3)4;1-2-15-38(36,37)18-20-5-9-25(30)27(28(20)31)29(35)23-8-10-26-24(23)16-21(17-33-26)19-3-6-22(7-4-19)34-13-11-32-12-14-34;1-19(2,3)26-18(25)24-14-12-23(13-15-24)17-10-8-16(9-11-17)22-27-20(4,5)21(6,7)28-22;1-2-7-27(25,26)10-11-3-5-15(21)17(18(11)22)19(24)13-4-6-16-14(13)8-12(20)9-23-16;1-6(2,3)9-5(8)4-7;1-2-4-5-3-1/h7-17,24,27,31,39,44,50,63H,6,18-23,25-26,28-30H2,1-5H3,(H,57,66)(H,59,64);6-12,19-20H,5,13-18,21-22H2,1-4H3;6-12,19-20H,5,13-18,21H2,1-4H3;3-9,16-17,32H,2,10-15,18H2,1H3;8-11H,12-15H2,1-7H3;3-5,8-9H,2,6-7,10H2,1H3;4H2,1-3H3;1-4H2/t39-,44+,50-;;;;;;;/m1......./s1.
What are the key properties of (3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 2-bromoacetate;tert-butyl 4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazine-1-carboxylate;tert-butyl 2-[4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazin-1-yl]acetate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;(2S,4R)-1-[(2S)-2-[[2-[4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[3-(4-piperazin-1-ylphenyl)-7H-cyclopenta[b]pyridin-5-yl]methanone;oxolane?
(3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 2-bromoacetate;tert-butyl 4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazine-1-carboxylate;tert-butyl 2-[4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazin-1-yl]acetate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;(2S,4R)-1-[(2S)-2-[[2-[4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[3-(4-piperazin-1-ylphenyl)-7H-cyclopenta[b]pyridin-5-yl]methanone;oxolane has a molecular weight of 3947.17 g/mol, XLogP of 32.82, 51 rotatable bonds, 4 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-7H-cyclopenta[b]pyridin-5-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;tert-butyl 2-bromoacetate;tert-butyl 4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazine-1-carboxylate;tert-butyl 2-[4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazin-1-yl]acetate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate;(2S,4R)-1-[(2S)-2-[[2-[4-[4-[5-[2,6-difluoro-3-(propylsulfonylmethyl)benzoyl]-7H-cyclopenta[b]pyridin-3-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[3-(4-piperazin-1-ylphenyl)-7H-cyclopenta[b]pyridin-5-yl]methanone;oxolane is sourced from PubChem (CID 157435697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).