1-[5-(3,5-difluorophenyl)-3-(4-fluoro-6-methyl-1H-benzimidazol-2-yl)-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-amine

C34H32F3N7 — CID 178053358

About 1-[5-(3,5-difluorophenyl)-3-(4-fluoro-6-methyl-1H-benzimidazol-2-yl)-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-amine

1-[5-(3,5-difluorophenyl)-3-(4-fluoro-6-methyl-1H-benzimidazol-2-yl)-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-amine (PubChem CID 178053358) has the molecular formula C34H32F3N7 and a molecular weight of 595.67 g/mol. Its IUPAC name is 1-[5-(3,5-difluorophenyl)-3-(4-fluoro-6-methyl-1H-benzimidazol-2-yl)-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-amine.

Molecular Properties

• Compound Name: 1-[5-(3,5-difluorophenyl)-3-(4-fluoro-6-methyl-1H-benzimidazol-2-yl)-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-amine
• PubChem CID: 178053358
• Molecular Formula: C34H32F3N7
• Molecular Weight: 595.67 g/mol
• Exact Mass: 595.27
• IUPAC Name: 1-[5-(3,5-difluorophenyl)-3-(4-fluoro-6-methyl-1H-benzimidazol-2-yl)-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-amine
• SMILES: Cc1ccc(C(C)n2cc(-c3nc4c(F)cc(C)cc4[nH]3)c3c(N4CCC(N)CC4)c(-c4cc(F)cc(F)c4)cnc32)nc1
• InChI: InChI=1S/C34H32F3N7/c1-18-4-5-28(39-15-18)20(3)44-17-26(33-41-29-11-19(2)10-27(37)31(29)42-33)30-32(43-8-6-24(38)7-9-43)25(16-40-34(30)44)21-12-22(35)14-23(36)13-21/h4-5,10-17,20,24H,6-9,38H2,1-3H3,(H,41,42)
• InChIKey: JEOGRSADRBEKMK-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 88.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.67
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,5-difluorophenyl)-3-(4-fluoro-6-methyl-1H-benzimidazol-2-yl)-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-amine?

The IUPAC name of 1-[5-(3,5-difluorophenyl)-3-(4-fluoro-6-methyl-1H-benzimidazol-2-yl)-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-amine (CID 178053358) is 1-[5-(3,5-difluorophenyl)-3-(4-fluoro-6-methyl-1H-benzimidazol-2-yl)-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-amine.

What is the SMILES notation for 1-[5-(3,5-difluorophenyl)-3-(4-fluoro-6-methyl-1H-benzimidazol-2-yl)-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-amine?

The canonical SMILES for 1-[5-(3,5-difluorophenyl)-3-(4-fluoro-6-methyl-1H-benzimidazol-2-yl)-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-amine is Cc1ccc(C(C)n2cc(-c3nc4c(F)cc(C)cc4[nH]3)c3c(N4CCC(N)CC4)c(-c4cc(F)cc(F)c4)cnc32)nc1.

What is the InChIKey of 1-[5-(3,5-difluorophenyl)-3-(4-fluoro-6-methyl-1H-benzimidazol-2-yl)-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-amine?

The InChIKey is JEOGRSADRBEKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N7/c1-18-4-5-28(39-15-18)20(3)44-17-26(33-41-29-11-19(2)10-27(37)31(29)42-33)30-32(43-8-6-24(38)7-9-43)25(16-40-34(30)44)21-12-22(35)14-23(36)13-21/h4-5,10-17,20,24H,6-9,38H2,1-3H3,(H,41,42).

What are the key properties of 1-[5-(3,5-difluorophenyl)-3-(4-fluoro-6-methyl-1H-benzimidazol-2-yl)-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-amine?

1-[5-(3,5-difluorophenyl)-3-(4-fluoro-6-methyl-1H-benzimidazol-2-yl)-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-amine has a molecular weight of 595.67 g/mol, XLogP of 7.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(3,5-difluorophenyl)-3-(4-fluoro-6-methyl-1H-benzimidazol-2-yl)-1-[1-(5-methyl-2-pyridinyl)ethyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-4-amine is sourced from PubChem (CID 178053358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).