(3-fluoro-4-imidazo[1,2-a]pyridin-6-ylphenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone

C31H28FN9O — CID 71205824

About (3-fluoro-4-imidazo[1,2-a]pyridin-6-ylphenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone

(3-fluoro-4-imidazo[1,2-a]pyridin-6-ylphenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone (PubChem CID 71205824) has the molecular formula C31H28FN9O and a molecular weight of 561.63 g/mol. Its IUPAC name is (3-fluoro-4-imidazo[1,2-a]pyridin-6-ylphenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (3-fluoro-4-imidazo[1,2-a]pyridin-6-ylphenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
• PubChem CID: 71205824
• Molecular Formula: C31H28FN9O
• Molecular Weight: 561.63 g/mol
• Exact Mass: 561.24
• IUPAC Name: (3-fluoro-4-imidazo[1,2-a]pyridin-6-ylphenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
• SMILES: O=C(c1ccc(-c2ccc3nccn3c2)c(F)c1)N1CCC(N2CC(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1
• InChI: InChI=1S/C31H28FN9O/c32-27-13-20(1-3-25(27)21-2-4-28-33-9-12-39(28)15-21)31(42)38-10-6-23(7-11-38)40-17-24(18-40)41-16-22(14-37-41)29-26-5-8-34-30(26)36-19-35-29/h1-5,8-9,12-16,19,23-24H,6-7,10-11,17-18H2,(H,34,35,36)
• InChIKey: CPUBTUHFDOATPG-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 100.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.63
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-imidazo[1,2-a]pyridin-6-ylphenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?

The IUPAC name of (3-fluoro-4-imidazo[1,2-a]pyridin-6-ylphenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone (CID 71205824) is (3-fluoro-4-imidazo[1,2-a]pyridin-6-ylphenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone.

What is the SMILES notation for (3-fluoro-4-imidazo[1,2-a]pyridin-6-ylphenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?

The canonical SMILES for (3-fluoro-4-imidazo[1,2-a]pyridin-6-ylphenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone is O=C(c1ccc(-c2ccc3nccn3c2)c(F)c1)N1CCC(N2CC(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1.

What is the InChIKey of (3-fluoro-4-imidazo[1,2-a]pyridin-6-ylphenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?

The InChIKey is CPUBTUHFDOATPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN9O/c32-27-13-20(1-3-25(27)21-2-4-28-33-9-12-39(28)15-21)31(42)38-10-6-23(7-11-38)40-17-24(18-40)41-16-22(14-37-41)29-26-5-8-34-30(26)36-19-35-29/h1-5,8-9,12-16,19,23-24H,6-7,10-11,17-18H2,(H,34,35,36).

What are the key properties of (3-fluoro-4-imidazo[1,2-a]pyridin-6-ylphenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?

(3-fluoro-4-imidazo[1,2-a]pyridin-6-ylphenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 561.63 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluoro-4-imidazo[1,2-a]pyridin-6-ylphenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 71205824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).