4-[2-[2-[[2-chloro-3-[2-cyano-3-[(1-methyl-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid

C41H48ClN9O4 — CID 135146605

IUPAC4-[2-[2-[[2-chloro-3-[2-cyano-3-[(1-methyl-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid
SMILESCC(C)N1CCc2c(nc(C(=O)Nc3cccc(-c4cccc(NC(=O)c5nc6c(n5C)CCN(CCC5CCC(C(=O)O)CC5)C6)c4Cl)c3C#N)n2C)C1
InChIInChI=1S/C41H48ClN9O4/c1-24(2)51-20-17-35-33(23-51)45-37(49(35)4)39(52)46-30-9-5-7-27(29(30)21-43)28-8-6-10-31(36(28)42)47-40(53)38-44-32-22-50(19-16-34(32)48(38)3)18-15-25-11-13-26(14-12-25)41(54)55/h5-10,24-26H,11-20,22-23H2,1-4H3,(H,46,52)(H,47,53)(H,54,55)
InChIKeyJDXCEKJWFIKFPS-UHFFFAOYSA-N
MW766.35 g/mol
LogP6.26
Rot. Bonds10

About 4-[2-[2-[[2-chloro-3-[2-cyano-3-[(1-methyl-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid

4-[2-[2-[[2-chloro-3-[2-cyano-3-[(1-methyl-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid (PubChem CID 135146605) has the molecular formula C41H48ClN9O4 and a molecular weight of 766.35 g/mol. Its IUPAC name is 4-[2-[2-[[2-chloro-3-[2-cyano-3-[(1-methyl-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[2-[[2-chloro-3-[2-cyano-3-[(1-methyl-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid
PubChem CID135146605
Molecular FormulaC41H48ClN9O4
Molecular Weight766.35 g/mol
Exact Mass765.35
IUPAC Name4-[2-[2-[[2-chloro-3-[2-cyano-3-[(1-methyl-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid
SMILESCC(C)N1CCc2c(nc(C(=O)Nc3cccc(-c4cccc(NC(=O)c5nc6c(n5C)CCN(CCC5CCC(C(=O)O)CC5)C6)c4Cl)c3C#N)n2C)C1
InChIInChI=1S/C41H48ClN9O4/c1-24(2)51-20-17-35-33(23-51)45-37(49(35)4)39(52)46-30-9-5-7-27(29(30)21-43)28-8-6-10-31(36(28)42)47-40(53)38-44-32-22-50(19-16-34(32)48(38)3)18-15-25-11-13-26(14-12-25)41(54)55/h5-10,24-26H,11-20,22-23H2,1-4H3,(H,46,52)(H,47,53)(H,54,55)
InChIKeyJDXCEKJWFIKFPS-UHFFFAOYSA-N
XLogP6.26
TPSA161.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.35
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[2-[2-[[2-chloro-3-[2-cyano-3-[(1-methyl-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[2-chloro-3-[2-cyano-3-[(1-methyl-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-[2-[[2-chloro-3-[2-cyano-3-[(1-methyl-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid (CID 135146605) is 4-[2-[2-[[2-chloro-3-[2-cyano-3-[(1-methyl-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[2-[[2-chloro-3-[2-cyano-3-[(1-methyl-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-[2-[[2-chloro-3-[2-cyano-3-[(1-methyl-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid is CC(C)N1CCc2c(nc(C(=O)Nc3cccc(-c4cccc(NC(=O)c5nc6c(n5C)CCN(CCC5CCC(C(=O)O)CC5)C6)c4Cl)c3C#N)n2C)C1.
What is the InChIKey of 4-[2-[2-[[2-chloro-3-[2-cyano-3-[(1-methyl-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid?
The InChIKey is JDXCEKJWFIKFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48ClN9O4/c1-24(2)51-20-17-35-33(23-51)45-37(49(35)4)39(52)46-30-9-5-7-27(29(30)21-43)28-8-6-10-31(36(28)42)47-40(53)38-44-32-22-50(19-16-34(32)48(38)3)18-15-25-11-13-26(14-12-25)41(54)55/h5-10,24-26H,11-20,22-23H2,1-4H3,(H,46,52)(H,47,53)(H,54,55).
What are the key properties of 4-[2-[2-[[2-chloro-3-[2-cyano-3-[(1-methyl-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid?
4-[2-[2-[[2-chloro-3-[2-cyano-3-[(1-methyl-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 766.35 g/mol, XLogP of 6.26, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[[2-chloro-3-[2-cyano-3-[(1-methyl-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 135146605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).