N-[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-5-(cyclohexylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide

C39H48ClN7O2S — CID 135165574

IUPACN-[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-5-(cyclohexylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
SMILESCc1c(-c2nc3c(s2)CN(C(=O)CN(C)C(C)C)C3)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(CC2CCCCC2)C3)c1Cl
InChIInChI=1S/C39H48ClN7O2S/c1-24(2)44(4)23-35(48)47-21-32-34(22-47)50-39(43-32)28-14-9-13-27(25(28)3)29-15-10-16-30(36(29)40)42-38(49)37-41-31-20-46(18-17-33(31)45(37)5)19-26-11-7-6-8-12-26/h9-10,13-16,24,26H,6-8,11-12,17-23H2,1-5H3,(H,42,49)
InChIKeyMHJWNAVJUSQXRJ-UHFFFAOYSA-N
MW714.38 g/mol
LogP7.55
Rot. Bonds9

About N-[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-5-(cyclohexylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide

N-[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-5-(cyclohexylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide (PubChem CID 135165574) has the molecular formula C39H48ClN7O2S and a molecular weight of 714.38 g/mol. Its IUPAC name is N-[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-5-(cyclohexylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-5-(cyclohexylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
PubChem CID135165574
Molecular FormulaC39H48ClN7O2S
Molecular Weight714.38 g/mol
Exact Mass713.33
IUPAC NameN-[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-5-(cyclohexylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
SMILESCc1c(-c2nc3c(s2)CN(C(=O)CN(C)C(C)C)C3)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(CC2CCCCC2)C3)c1Cl
InChIInChI=1S/C39H48ClN7O2S/c1-24(2)44(4)23-35(48)47-21-32-34(22-47)50-39(43-32)28-14-9-13-27(25(28)3)29-15-10-16-30(36(29)40)42-38(49)37-41-31-20-46(18-17-33(31)45(37)5)19-26-11-7-6-8-12-26/h9-10,13-16,24,26H,6-8,11-12,17-23H2,1-5H3,(H,42,49)
InChIKeyMHJWNAVJUSQXRJ-UHFFFAOYSA-N
XLogP7.55
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.38
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-5-(cyclohexylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-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 N-[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-5-(cyclohexylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?
The IUPAC name of N-[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-5-(cyclohexylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide (CID 135165574) is N-[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-5-(cyclohexylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-5-(cyclohexylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?
The canonical SMILES for N-[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-5-(cyclohexylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide is Cc1c(-c2nc3c(s2)CN(C(=O)CN(C)C(C)C)C3)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(CC2CCCCC2)C3)c1Cl.
What is the InChIKey of N-[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-5-(cyclohexylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?
The InChIKey is MHJWNAVJUSQXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48ClN7O2S/c1-24(2)44(4)23-35(48)47-21-32-34(22-47)50-39(43-32)28-14-9-13-27(25(28)3)29-15-10-16-30(36(29)40)42-38(49)37-41-31-20-46(18-17-33(31)45(37)5)19-26-11-7-6-8-12-26/h9-10,13-16,24,26H,6-8,11-12,17-23H2,1-5H3,(H,42,49).
What are the key properties of N-[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-5-(cyclohexylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?
N-[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-5-(cyclohexylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide has a molecular weight of 714.38 g/mol, XLogP of 7.55, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-3-[2-methyl-3-[5-[2-[methyl(propan-2-yl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-5-(cyclohexylmethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide is sourced from PubChem (CID 135165574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).