5-chloro-2-(1-fluoroethyl)-N-[4-[[3-(2-methyl-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide

C30H32ClFN6O2 — CID 167056069

About 5-chloro-2-(1-fluoroethyl)-N-[4-[[3-(2-methyl-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide

5-chloro-2-(1-fluoroethyl)-N-[4-[[3-(2-methyl-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide (PubChem CID 167056069) has the molecular formula C30H32ClFN6O2 and a molecular weight of 563.08 g/mol. Its IUPAC name is 5-chloro-2-(1-fluoroethyl)-N-[4-[[3-(2-methyl-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-2-(1-fluoroethyl)-N-[4-[[3-(2-methyl-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
• PubChem CID: 167056069
• Molecular Formula: C30H32ClFN6O2
• Molecular Weight: 563.08 g/mol
• Exact Mass: 562.23
• IUPAC Name: 5-chloro-2-(1-fluoroethyl)-N-[4-[[3-(2-methyl-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
• SMILES: CC1=CC2C=C(n3c(=O)n(CC4CCC(NC(=O)c5cc(Cl)cnc5C(C)F)CC4)c4ccccc43)C=NC2N1
• InChI: InChI=1S/C30H32ClFN6O2/c1-17-11-20-12-23(15-34-28(20)35-17)38-26-6-4-3-5-25(26)37(30(38)40)16-19-7-9-22(10-8-19)36-29(39)24-13-21(31)14-33-27(24)18(2)32/h3-6,11-15,18-20,22,28,35H,7-10,16H2,1-2H3,(H,36,39)
• InChIKey: CUVJHLJXSMZTAB-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 93.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.08
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1-fluoroethyl)-N-[4-[[3-(2-methyl-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

The IUPAC name of 5-chloro-2-(1-fluoroethyl)-N-[4-[[3-(2-methyl-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide (CID 167056069) is 5-chloro-2-(1-fluoroethyl)-N-[4-[[3-(2-methyl-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-chloro-2-(1-fluoroethyl)-N-[4-[[3-(2-methyl-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

The canonical SMILES for 5-chloro-2-(1-fluoroethyl)-N-[4-[[3-(2-methyl-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide is CC1=CC2C=C(n3c(=O)n(CC4CCC(NC(=O)c5cc(Cl)cnc5C(C)F)CC4)c4ccccc43)C=NC2N1.

What is the InChIKey of 5-chloro-2-(1-fluoroethyl)-N-[4-[[3-(2-methyl-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

The InChIKey is CUVJHLJXSMZTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN6O2/c1-17-11-20-12-23(15-34-28(20)35-17)38-26-6-4-3-5-25(26)37(30(38)40)16-19-7-9-22(10-8-19)36-29(39)24-13-21(31)14-33-27(24)18(2)32/h3-6,11-15,18-20,22,28,35H,7-10,16H2,1-2H3,(H,36,39).

What are the key properties of 5-chloro-2-(1-fluoroethyl)-N-[4-[[3-(2-methyl-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?

5-chloro-2-(1-fluoroethyl)-N-[4-[[3-(2-methyl-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 563.08 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-(1-fluoroethyl)-N-[4-[[3-(2-methyl-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 167056069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).