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

C28H26F3N7O2 — CID 67391575

About 2-[1-[1-[4-hydroxy-3-(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-[4-hydroxy-3-(trifluoromethyl)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 67391575) has the molecular formula C28H26F3N7O2 and a molecular weight of 549.56 g/mol. Its IUPAC name is 2-[1-[1-[4-hydroxy-3-(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-[4-hydroxy-3-(trifluoromethyl)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 67391575
• Molecular Formula: C28H26F3N7O2
• Molecular Weight: 549.56 g/mol
• Exact Mass: 549.21
• IUPAC Name: 2-[1-[1-[4-hydroxy-3-(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(O)c(C(F)(F)F)c3)CC2)C1
• InChI: InChI=1S/C28H26F3N7O2/c29-28(30,31)22-13-18(1-2-23(22)39)26(40)36-10-5-20(6-11-36)37-15-27(16-37,7-8-32)38-12-4-19(14-38)24-21-3-9-33-25(21)35-17-34-24/h1-4,9,12-14,17,20,39H,5-7,10-11,15-16H2,(H,33,34,35)
• InChIKey: WHJVPDNQGGMOKJ-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 114.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.56
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[4-hydroxy-3-(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-[4-hydroxy-3-(trifluoromethyl)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile (CID 67391575) is 2-[1-[1-[4-hydroxy-3-(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-[4-hydroxy-3-(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-[4-hydroxy-3-(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(O)c(C(F)(F)F)c3)CC2)C1.

What is the InChIKey of 2-[1-[1-[4-hydroxy-3-(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 WHJVPDNQGGMOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O2/c29-28(30,31)22-13-18(1-2-23(22)39)26(40)36-10-5-20(6-11-36)37-15-27(16-37,7-8-32)38-12-4-19(14-38)24-21-3-9-33-25(21)35-17-34-24/h1-4,9,12-14,17,20,39H,5-7,10-11,15-16H2,(H,33,34,35).

What are the key properties of 2-[1-[1-[4-hydroxy-3-(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-[4-hydroxy-3-(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 549.56 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-[4-hydroxy-3-(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 67391575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).