5-chloro-2-methyl-N-[4-[[2-methylidene-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide

C30H31ClN6O — CID 167055938

About 5-chloro-2-methyl-N-[4-[[2-methylidene-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide

5-chloro-2-methyl-N-[4-[[2-methylidene-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide (PubChem CID 167055938) has the molecular formula C30H31ClN6O and a molecular weight of 527.07 g/mol. Its IUPAC name is 5-chloro-2-methyl-N-[4-[[2-methylidene-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-2-methyl-N-[4-[[2-methylidene-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
• PubChem CID: 167055938
• Molecular Formula: C30H31ClN6O
• Molecular Weight: 527.07 g/mol
• Exact Mass: 526.22
• IUPAC Name: 5-chloro-2-methyl-N-[4-[[2-methylidene-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
• SMILES: C=C1N(CC2CCC(NC(=O)c3cc(Cl)cnc3C)CC2)c2ccccc2N1c1cnc2[nH]cc(C)c2c1
• InChI: InChI=1S/C30H31ClN6O/c1-18-14-33-29-25(18)13-24(16-34-29)37-20(3)36(27-6-4-5-7-28(27)37)17-21-8-10-23(11-9-21)35-30(38)26-12-22(31)15-32-19(26)2/h4-7,12-16,21,23H,3,8-11,17H2,1-2H3,(H,33,34)(H,35,38)
• InChIKey: FRXHCJVBFFIRLT-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.07
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-N-[4-[[2-methylidene-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

The IUPAC name of 5-chloro-2-methyl-N-[4-[[2-methylidene-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide (CID 167055938) is 5-chloro-2-methyl-N-[4-[[2-methylidene-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-chloro-2-methyl-N-[4-[[2-methylidene-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

The canonical SMILES for 5-chloro-2-methyl-N-[4-[[2-methylidene-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide is C=C1N(CC2CCC(NC(=O)c3cc(Cl)cnc3C)CC2)c2ccccc2N1c1cnc2[nH]cc(C)c2c1.

What is the InChIKey of 5-chloro-2-methyl-N-[4-[[2-methylidene-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

The InChIKey is FRXHCJVBFFIRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN6O/c1-18-14-33-29-25(18)13-24(16-34-29)37-20(3)36(27-6-4-5-7-28(27)37)17-21-8-10-23(11-9-21)35-30(38)26-12-22(31)15-32-19(26)2/h4-7,12-16,21,23H,3,8-11,17H2,1-2H3,(H,33,34)(H,35,38).

What are the key properties of 5-chloro-2-methyl-N-[4-[[2-methylidene-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

5-chloro-2-methyl-N-[4-[[2-methylidene-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 527.07 g/mol, XLogP of 6.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-methyl-N-[4-[[2-methylidene-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 167055938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).