(2S)-2-(4-chlorophenyl)-1-[4-[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-(3-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[4-(pyrazol-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one

C124H137Cl4F3N22O5 — CID 157445265

IUPAC(2S)-2-(4-chlorophenyl)-1-[4-[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-(3-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[4-(pyrazol-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one
SMILESCC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cc(F)cc(F)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3ccc(Cn4cccn4)cc3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccc(C(C)C)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.COc1cc(F)cc(-c2cnc3[nH]ccc3c2N2CCN(C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C33H36ClN7O.C32H38ClN5O.C30H33ClFN5O2.C29H30ClF2N5O/c1-23(2)36-21-30(26-8-10-27(34)11-9-26)33(42)40-18-16-39(17-19-40)31-28-12-14-35-32(28)37-20-29(31)25-6-4-24(5-7-25)22-41-15-3-13-38-41;1-21(2)24-6-5-7-25(18-24)28-19-36-31-27(12-13-34-31)30(28)37-14-16-38(17-15-37)32(39)29(20-35-22(3)4)23-8-10-26(33)11-9-23;1-19(2)34-18-27(20-4-6-22(31)7-5-20)30(38)37-12-10-36(11-13-37)28-25-8-9-33-29(25)35-17-26(28)21-14-23(32)16-24(15-21)39-3;1-18(2)34-17-26(19-3-5-21(30)6-4-19)29(38)37-11-9-36(10-12-37)27-24-7-8-33-28(24)35-16-25(27)20-13-22(31)15-23(32)14-20/h3-15,20,23,30,36H,16-19,21-22H2,1-2H3,(H,35,37);5-13,18-19,21-22,29,35H,14-17,20H2,1-4H3,(H,34,36);4-9,14-17,19,27,34H,10-13,18H2,1-3H3,(H,33,35);3-8,13-16,18,26,34H,9-12,17H2,1-2H3,(H,33,35)/t30-;29-;27-;26-/m1111/s1
InChIKeyBSDKEWDQKBVSPP-SLKVOHIBSA-N
MW2214.41 g/mol
LogP23.05
Rot. Bonds32

About (2S)-2-(4-chlorophenyl)-1-[4-[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-(3-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[4-(pyrazol-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one

(2S)-2-(4-chlorophenyl)-1-[4-[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-(3-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[4-(pyrazol-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 157445265) has the molecular formula C124H137Cl4F3N22O5 and a molecular weight of 2214.41 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-[4-[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-(3-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[4-(pyrazol-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-1-[4-[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-(3-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[4-(pyrazol-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID157445265
Molecular FormulaC124H137Cl4F3N22O5
Molecular Weight2214.41 g/mol
Exact Mass2210.98
IUPAC Name(2S)-2-(4-chlorophenyl)-1-[4-[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-(3-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[4-(pyrazol-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one
SMILESCC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cc(F)cc(F)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3ccc(Cn4cccn4)cc3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccc(C(C)C)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.COc1cc(F)cc(-c2cnc3[nH]ccc3c2N2CCN(C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C33H36ClN7O.C32H38ClN5O.C30H33ClFN5O2.C29H30ClF2N5O/c1-23(2)36-21-30(26-8-10-27(34)11-9-26)33(42)40-18-16-39(17-19-40)31-28-12-14-35-32(28)37-20-29(31)25-6-4-24(5-7-25)22-41-15-3-13-38-41;1-21(2)24-6-5-7-25(18-24)28-19-36-31-27(12-13-34-31)30(28)37-14-16-38(17-15-37)32(39)29(20-35-22(3)4)23-8-10-26(33)11-9-23;1-19(2)34-18-27(20-4-6-22(31)7-5-20)30(38)37-12-10-36(11-13-37)28-25-8-9-33-29(25)35-17-26(28)21-14-23(32)16-24(15-21)39-3;1-18(2)34-17-26(19-3-5-21(30)6-4-19)29(38)37-11-9-36(10-12-37)27-24-7-8-33-28(24)35-16-25(27)20-13-22(31)15-23(32)14-20/h3-15,20,23,30,36H,16-19,21-22H2,1-2H3,(H,35,37);5-13,18-19,21-22,29,35H,14-17,20H2,1-4H3,(H,34,36);4-9,14-17,19,27,34H,10-13,18H2,1-3H3,(H,33,35);3-8,13-16,18,26,34H,9-12,17H2,1-2H3,(H,33,35)/t30-;29-;27-;26-/m1111/s1
InChIKeyBSDKEWDQKBVSPP-SLKVOHIBSA-N
XLogP23.05
TPSA284.09 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds32
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002214.41
LogP ≤ 523.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Analyze (2S)-2-(4-chlorophenyl)-1-[4-[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-(3-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[4-(pyrazol-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 44197576
4-[[8-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-cyclohexylbenzamide;4-[[8-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;4-[[8-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide;N-methyl-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(2-piperazin-1-ylethyl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 157294464
CID 157492854
CID 157492854
(2-chloro-5-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2,3-dimethylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2,6-dimethylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(4-methoxy-2,5-dimethylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3-methoxy-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
CID 157888527
1-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-5-methoxyphenyl]-2-(3-methylphenyl)ethanone;N-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide;1-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-2-(3-methylphenyl)ethanone;1-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 157996213
(E)-4-(dimethylamino)-N-[3-methoxy-5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide;N-[3-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide;N-[3-(1-methylpyrazol-4-yl)-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide;N-[3-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 158129758
3-(2-chlorophenyl)-6-(4,4-dimethylazepan-1-yl)-2H-pyrazolo[3,4-b]pyrazine;3-(2-chlorophenyl)-6-(4-methylazepan-1-yl)-2H-pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-3-(2-fluoro-3-methylphenyl)-2H-pyrazolo[3,4-b]pyrazine;6-(4-ethyl-4-methylpiperidin-1-yl)-3-[2-fluoro-3-(trifluoromethoxy)phenyl]-2H-pyrazolo[3,4-b]pyrazine;4-[6-(4-ethyl-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N,N-dimethylbenzamide
CID 158308566
2-[3-(1,1-difluoroethyl)phenyl]-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-(3-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;3-(4-methylphenyl)-1-[4-(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;3-(4-methylphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 158454169
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[3-[(2R)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;1-[4-[3-[(2R)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone
CID 158794004
2-[4-[[7-amino-3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]propan-2-ol;4-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-one;4-N-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,4-diamine;1-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-amine;N-[(1-methylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine;1-methyl-4-[[3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol;[4-[[3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]methanol
CID 158874789
N,N-dimethyl-4-[[8-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(3-fluorophenyl)-8-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(4-fluorophenyl)-8-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-(2-fluorophenyl)-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(3-fluorophenyl)-8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(4-fluorophenyl)-8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-(3-methylphenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-phenyl-8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 159157298
CID 159211991
CID 159211991

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-1-[4-[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-(3-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[4-(pyrazol-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(4-chlorophenyl)-1-[4-[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-(3-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[4-(pyrazol-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one (CID 157445265) is (2S)-2-(4-chlorophenyl)-1-[4-[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-(3-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[4-(pyrazol-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-1-[4-[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-(3-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[4-(pyrazol-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-[4-[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-(3-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[4-(pyrazol-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one is CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cc(F)cc(F)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3ccc(Cn4cccn4)cc3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccc(C(C)C)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.COc1cc(F)cc(-c2cnc3[nH]ccc3c2N2CCN(C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-1-[4-[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-(3-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[4-(pyrazol-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is BSDKEWDQKBVSPP-SLKVOHIBSA-N. The full InChI is InChI=1S/C33H36ClN7O.C32H38ClN5O.C30H33ClFN5O2.C29H30ClF2N5O/c1-23(2)36-21-30(26-8-10-27(34)11-9-26)33(42)40-18-16-39(17-19-40)31-28-12-14-35-32(28)37-20-29(31)25-6-4-24(5-7-25)22-41-15-3-13-38-41;1-21(2)24-6-5-7-25(18-24)28-19-36-31-27(12-13-34-31)30(28)37-14-16-38(17-15-37)32(39)29(20-35-22(3)4)23-8-10-26(33)11-9-23;1-19(2)34-18-27(20-4-6-22(31)7-5-20)30(38)37-12-10-36(11-13-37)28-25-8-9-33-29(25)35-17-26(28)21-14-23(32)16-24(15-21)39-3;1-18(2)34-17-26(19-3-5-21(30)6-4-19)29(38)37-11-9-36(10-12-37)27-24-7-8-33-28(24)35-16-25(27)20-13-22(31)15-23(32)14-20/h3-15,20,23,30,36H,16-19,21-22H2,1-2H3,(H,35,37);5-13,18-19,21-22,29,35H,14-17,20H2,1-4H3,(H,34,36);4-9,14-17,19,27,34H,10-13,18H2,1-3H3,(H,33,35);3-8,13-16,18,26,34H,9-12,17H2,1-2H3,(H,33,35)/t30-;29-;27-;26-/m1111/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-1-[4-[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-(3-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[4-(pyrazol-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one?
(2S)-2-(4-chlorophenyl)-1-[4-[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-(3-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[4-(pyrazol-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 2214.41 g/mol, XLogP of 23.05, 32 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-1-[4-[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-(3-propan-2-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[4-(pyrazol-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 157445265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).