2-[1-[8-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C28H25F4N9O — CID 67391048

About 2-[1-[8-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[8-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 67391048) has the molecular formula C28H25F4N9O and a molecular weight of 579.56 g/mol. Its IUPAC name is 2-[1-[8-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[8-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 67391048
• Molecular Formula: C28H25F4N9O
• Molecular Weight: 579.56 g/mol
• Exact Mass: 579.21
• IUPAC Name: 2-[1-[8-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CC3CCC(C2)N3C(=O)c2ccnc(C(F)(F)F)c2F)C1
• InChI: InChI=1S/C28H25F4N9O/c29-22-20(3-7-34-24(22)28(30,31)32)26(42)41-17-1-2-18(41)10-19(9-17)39-13-27(14-39,5-6-33)40-12-16(11-38-40)23-21-4-8-35-25(21)37-15-36-23/h3-4,7-8,11-12,15,17-19H,1-2,5,9-10,13-14H2,(H,35,36,37)
• InChIKey: GNQGVBHSQWEOFT-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 119.62 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	579.56
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[8-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-[8-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 67391048) is 2-[1-[8-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-[8-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-[8-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CC3CCC(C2)N3C(=O)c2ccnc(C(F)(F)F)c2F)C1.

What is the InChIKey of 2-[1-[8-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is GNQGVBHSQWEOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N9O/c29-22-20(3-7-34-24(22)28(30,31)32)26(42)41-17-1-2-18(41)10-19(9-17)39-13-27(14-39,5-6-33)40-12-16(11-38-40)23-21-4-8-35-25(21)37-15-36-23/h3-4,7-8,11-12,15,17-19H,1-2,5,9-10,13-14H2,(H,35,36,37).

What are the key properties of 2-[1-[8-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

2-[1-[8-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 579.56 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[8-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 67391048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).