2-[1-[1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile

C28H25F4N7O — CID 67391119

About 2-[1-[1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 67391119) has the molecular formula C28H25F4N7O and a molecular weight of 551.55 g/mol. Its IUPAC name is 2-[1-[1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 67391119
• Molecular Formula: C28H25F4N7O
• Molecular Weight: 551.55 g/mol
• Exact Mass: 551.21
• IUPAC Name: 2-[1-[1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: N#CCC1(n2ccc(-c3ncnc4[nH]ccc34)c2)CN(C2CCN(C(=O)c3ccc(C(F)(F)F)c(F)c3)CC2)C1
• InChI: InChI=1S/C28H25F4N7O/c29-23-13-18(1-2-22(23)28(30,31)32)26(40)37-10-5-20(6-11-37)38-15-27(16-38,7-8-33)39-12-4-19(14-39)24-21-3-9-34-25(21)36-17-35-24/h1-4,9,12-14,17,20H,5-7,10-11,15-16H2,(H,34,35,36)
• InChIKey: WWSOZBQBIZSBMT-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 93.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.55
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[1-[1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile (CID 67391119) is 2-[1-[1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile.

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

The canonical SMILES for 2-[1-[1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(n2ccc(-c3ncnc4[nH]ccc34)c2)CN(C2CCN(C(=O)c3ccc(C(F)(F)F)c(F)c3)CC2)C1.

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

The InChIKey is WWSOZBQBIZSBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N7O/c29-23-13-18(1-2-22(23)28(30,31)32)26(40)37-10-5-20(6-11-37)38-15-27(16-38,7-8-33)39-12-4-19(14-39)24-21-3-9-34-25(21)36-17-35-24/h1-4,9,12-14,17,20H,5-7,10-11,15-16H2,(H,34,35,36).

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

2-[1-[1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 551.55 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 67391119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).