4-(aminomethyl)-N-[(2S)-1-[(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-[4-(2-cyclopropyl-5-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1-oxopropan-2-yl]cyclohexane-1-carboxamide

C34H37ClN8O3 — CID 155511607

IUPAC4-(aminomethyl)-N-[(2S)-1-[(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-[4-(2-cyclopropyl-5-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1-oxopropan-2-yl]cyclohexane-1-carboxamide
SMILESCc1nc2nc(C3CC3)[nH]c2cc1-c1ccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2cc(Cl)c3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C34H37ClN8O3/c1-17-24(15-27-31(37-17)43-30(39-27)21-10-11-21)20-6-2-18(3-7-20)12-28(40-32(44)22-8-4-19(16-36)5-9-22)33(45)38-23-13-25(35)29-26(14-23)41-34(46)42-29/h2-3,6-7,13-15,19,21-22,28H,4-5,8-12,16,36H2,1H3,(H,38,45)(H,40,44)(H,37,39,43)(H2,41,42,46)/t19?,22?,28-/m0/s1
InChIKeyMSSSXMLWGZFBGI-CWYPTGNGSA-N
MW641.18 g/mol
LogP5.06
Rot. Bonds9

About 4-(aminomethyl)-N-[(2S)-1-[(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-[4-(2-cyclopropyl-5-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1-oxopropan-2-yl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[(2S)-1-[(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-[4-(2-cyclopropyl-5-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1-oxopropan-2-yl]cyclohexane-1-carboxamide (PubChem CID 155511607) has the molecular formula C34H37ClN8O3 and a molecular weight of 641.18 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(2S)-1-[(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-[4-(2-cyclopropyl-5-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1-oxopropan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(2S)-1-[(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-[4-(2-cyclopropyl-5-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1-oxopropan-2-yl]cyclohexane-1-carboxamide
PubChem CID155511607
Molecular FormulaC34H37ClN8O3
Molecular Weight641.18 g/mol
Exact Mass640.27
IUPAC Name4-(aminomethyl)-N-[(2S)-1-[(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-[4-(2-cyclopropyl-5-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1-oxopropan-2-yl]cyclohexane-1-carboxamide
SMILESCc1nc2nc(C3CC3)[nH]c2cc1-c1ccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2cc(Cl)c3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C34H37ClN8O3/c1-17-24(15-27-31(37-17)43-30(39-27)21-10-11-21)20-6-2-18(3-7-20)12-28(40-32(44)22-8-4-19(16-36)5-9-22)33(45)38-23-13-25(35)29-26(14-23)41-34(46)42-29/h2-3,6-7,13-15,19,21-22,28H,4-5,8-12,16,36H2,1H3,(H,38,45)(H,40,44)(H,37,39,43)(H2,41,42,46)/t19?,22?,28-/m0/s1
InChIKeyMSSSXMLWGZFBGI-CWYPTGNGSA-N
XLogP5.06
TPSA174.44 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500641.18
LogP ≤ 55.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 4-(aminomethyl)-N-[(2S)-1-[(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-[4-(2-cyclopropyl-5-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1-oxopropan-2-yl]cyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(2S)-1-[(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-[4-(2-cyclopropyl-5-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1-oxopropan-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[(2S)-1-[(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-[4-(2-cyclopropyl-5-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1-oxopropan-2-yl]cyclohexane-1-carboxamide (CID 155511607) is 4-(aminomethyl)-N-[(2S)-1-[(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-[4-(2-cyclopropyl-5-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1-oxopropan-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[(2S)-1-[(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-[4-(2-cyclopropyl-5-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1-oxopropan-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[(2S)-1-[(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-[4-(2-cyclopropyl-5-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1-oxopropan-2-yl]cyclohexane-1-carboxamide is Cc1nc2nc(C3CC3)[nH]c2cc1-c1ccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2cc(Cl)c3[nH]c(=O)[nH]c3c2)cc1.
What is the InChIKey of 4-(aminomethyl)-N-[(2S)-1-[(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-[4-(2-cyclopropyl-5-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1-oxopropan-2-yl]cyclohexane-1-carboxamide?
The InChIKey is MSSSXMLWGZFBGI-CWYPTGNGSA-N. The full InChI is InChI=1S/C34H37ClN8O3/c1-17-24(15-27-31(37-17)43-30(39-27)21-10-11-21)20-6-2-18(3-7-20)12-28(40-32(44)22-8-4-19(16-36)5-9-22)33(45)38-23-13-25(35)29-26(14-23)41-34(46)42-29/h2-3,6-7,13-15,19,21-22,28H,4-5,8-12,16,36H2,1H3,(H,38,45)(H,40,44)(H,37,39,43)(H2,41,42,46)/t19?,22?,28-/m0/s1.
What are the key properties of 4-(aminomethyl)-N-[(2S)-1-[(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-[4-(2-cyclopropyl-5-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1-oxopropan-2-yl]cyclohexane-1-carboxamide?
4-(aminomethyl)-N-[(2S)-1-[(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-[4-(2-cyclopropyl-5-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1-oxopropan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 641.18 g/mol, XLogP of 5.06, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(2S)-1-[(7-chloro-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-[4-(2-cyclopropyl-5-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenyl]-1-oxopropan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 155511607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).