2-[1-[1-(3-fluoro-4-pyridin-3-ylbenzoyl)piperidin-4-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C31H28FN9O — CID 67391742

About 2-[1-[1-(3-fluoro-4-pyridin-3-ylbenzoyl)piperidin-4-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[1-(3-fluoro-4-pyridin-3-ylbenzoyl)piperidin-4-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 67391742) has the molecular formula C31H28FN9O and a molecular weight of 561.63 g/mol. Its IUPAC name is 2-[1-[1-(3-fluoro-4-pyridin-3-ylbenzoyl)piperidin-4-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[1-(3-fluoro-4-pyridin-3-ylbenzoyl)piperidin-4-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 67391742
• Molecular Formula: C31H28FN9O
• Molecular Weight: 561.63 g/mol
• Exact Mass: 561.24
• IUPAC Name: 2-[1-[1-(3-fluoro-4-pyridin-3-ylbenzoyl)piperidin-4-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: N#CCC1CN(C2CCN(C(=O)c3ccc(-c4cccnc4)c(F)c3)CC2)C1n1cc(-c2ncnc3[nH]ccc23)cn1
• InChI: InChI=1S/C31H28FN9O/c32-27-14-20(3-4-25(27)21-2-1-10-34-15-21)31(42)39-12-7-24(8-13-39)40-17-22(5-9-33)30(40)41-18-23(16-38-41)28-26-6-11-35-29(26)37-19-36-28/h1-4,6,10-11,14-16,18-19,22,24,30H,5,7-8,12-13,17H2,(H,35,36,37)
• InChIKey: GDIQRLXLGAHVRA-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 119.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.63
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[1-[1-(3-fluoro-4-pyridin-3-ylbenzoyl)piperidin-4-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 67391742) is 2-[1-[1-(3-fluoro-4-pyridin-3-ylbenzoyl)piperidin-4-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

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

The canonical SMILES for 2-[1-[1-(3-fluoro-4-pyridin-3-ylbenzoyl)piperidin-4-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is N#CCC1CN(C2CCN(C(=O)c3ccc(-c4cccnc4)c(F)c3)CC2)C1n1cc(-c2ncnc3[nH]ccc23)cn1.

What is the InChIKey of 2-[1-[1-(3-fluoro-4-pyridin-3-ylbenzoyl)piperidin-4-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

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

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

2-[1-[1-(3-fluoro-4-pyridin-3-ylbenzoyl)piperidin-4-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 561.63 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-(3-fluoro-4-pyridin-3-ylbenzoyl)piperidin-4-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 67391742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).