4-[[2-[chloro-[3-[2-chloro-3-[(5-ethyl-1-methyl-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]methyl]cyclohexane-1-carboxylic acid

C38H44Cl2N8O4 — CID 135146648

IUPAC4-[[2-[chloro-[3-[2-chloro-3-[(5-ethyl-1-methyl-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]methyl]cyclohexane-1-carboxylic acid
SMILESCCN1CCc2c(nc(C(=O)Nc3cccc(-c4cccc(N(Cl)C(=O)c5nc6c(n5C)CCN(CC5CCC(C(=O)O)CC5)C6)c4)c3Cl)n2C)C1
InChIInChI=1S/C38H44Cl2N8O4/c1-4-46-17-15-31-29(21-46)41-34(44(31)2)36(49)43-28-10-6-9-27(33(28)39)25-7-5-8-26(19-25)48(40)37(50)35-42-30-22-47(18-16-32(30)45(35)3)20-23-11-13-24(14-12-23)38(51)52/h5-10,19,23-24H,4,11-18,20-22H2,1-3H3,(H,43,49)(H,51,52)
InChIKeyKCNUIMORWAXVAJ-UHFFFAOYSA-N
MW747.73 g/mol
LogP6.15
Rot. Bonds9

About 4-[[2-[chloro-[3-[2-chloro-3-[(5-ethyl-1-methyl-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]methyl]cyclohexane-1-carboxylic acid

4-[[2-[chloro-[3-[2-chloro-3-[(5-ethyl-1-methyl-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]methyl]cyclohexane-1-carboxylic acid (PubChem CID 135146648) has the molecular formula C38H44Cl2N8O4 and a molecular weight of 747.73 g/mol. Its IUPAC name is 4-[[2-[chloro-[3-[2-chloro-3-[(5-ethyl-1-methyl-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]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[chloro-[3-[2-chloro-3-[(5-ethyl-1-methyl-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]methyl]cyclohexane-1-carboxylic acid
PubChem CID135146648
Molecular FormulaC38H44Cl2N8O4
Molecular Weight747.73 g/mol
Exact Mass746.29
IUPAC Name4-[[2-[chloro-[3-[2-chloro-3-[(5-ethyl-1-methyl-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]methyl]cyclohexane-1-carboxylic acid
SMILESCCN1CCc2c(nc(C(=O)Nc3cccc(-c4cccc(N(Cl)C(=O)c5nc6c(n5C)CCN(CC5CCC(C(=O)O)CC5)C6)c4)c3Cl)n2C)C1
InChIInChI=1S/C38H44Cl2N8O4/c1-4-46-17-15-31-29(21-46)41-34(44(31)2)36(49)43-28-10-6-9-27(33(28)39)25-7-5-8-26(19-25)48(40)37(50)35-42-30-22-47(18-16-32(30)45(35)3)20-23-11-13-24(14-12-23)38(51)52/h5-10,19,23-24H,4,11-18,20-22H2,1-3H3,(H,43,49)(H,51,52)
InChIKeyKCNUIMORWAXVAJ-UHFFFAOYSA-N
XLogP6.15
TPSA128.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.73
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 4-[[2-[chloro-[3-[2-chloro-3-[(5-ethyl-1-methyl-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]methyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[chloro-[3-[2-chloro-3-[(5-ethyl-1-methyl-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]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-[chloro-[3-[2-chloro-3-[(5-ethyl-1-methyl-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]methyl]cyclohexane-1-carboxylic acid (CID 135146648) is 4-[[2-[chloro-[3-[2-chloro-3-[(5-ethyl-1-methyl-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]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[chloro-[3-[2-chloro-3-[(5-ethyl-1-methyl-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]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-[chloro-[3-[2-chloro-3-[(5-ethyl-1-methyl-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]methyl]cyclohexane-1-carboxylic acid is CCN1CCc2c(nc(C(=O)Nc3cccc(-c4cccc(N(Cl)C(=O)c5nc6c(n5C)CCN(CC5CCC(C(=O)O)CC5)C6)c4)c3Cl)n2C)C1.
What is the InChIKey of 4-[[2-[chloro-[3-[2-chloro-3-[(5-ethyl-1-methyl-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]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is KCNUIMORWAXVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44Cl2N8O4/c1-4-46-17-15-31-29(21-46)41-34(44(31)2)36(49)43-28-10-6-9-27(33(28)39)25-7-5-8-26(19-25)48(40)37(50)35-42-30-22-47(18-16-32(30)45(35)3)20-23-11-13-24(14-12-23)38(51)52/h5-10,19,23-24H,4,11-18,20-22H2,1-3H3,(H,43,49)(H,51,52).
What are the key properties of 4-[[2-[chloro-[3-[2-chloro-3-[(5-ethyl-1-methyl-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]methyl]cyclohexane-1-carboxylic acid?
4-[[2-[chloro-[3-[2-chloro-3-[(5-ethyl-1-methyl-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]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 747.73 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[chloro-[3-[2-chloro-3-[(5-ethyl-1-methyl-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]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 135146648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).