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

C27H25F3N8O — CID 53379962

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

2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 53379962) has the molecular formula C27H25F3N8O and a molecular weight of 534.55 g/mol. Its IUPAC name is 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 53379962
• Molecular Formula: C27H25F3N8O
• Molecular Weight: 534.55 g/mol
• Exact Mass: 534.21
• IUPAC Name: 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]azetidin-3-yl]acetonitrile
• SMILES: N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)C1
• InChI: InChI=1S/C27H25F3N8O/c28-27(29,30)20-3-1-2-18(12-20)25(39)36-10-5-21(6-11-36)37-15-26(16-37,7-8-31)38-14-19(13-35-38)23-22-4-9-32-24(22)34-17-33-23/h1-4,9,12-14,17,21H,5-7,10-11,15-16H2,(H,32,33,34)
• InChIKey: JBSIYEBHEXXDEO-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 106.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.55
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]azetidin-3-yl]acetonitrile (CID 53379962) is 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]azetidin-3-yl]acetonitrile.

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

The canonical SMILES for 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]azetidin-3-yl]acetonitrile is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)C1.

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

The InChIKey is JBSIYEBHEXXDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N8O/c28-27(29,30)20-3-1-2-18(12-20)25(39)36-10-5-21(6-11-36)37-15-26(16-37,7-8-31)38-14-19(13-35-38)23-22-4-9-32-24(22)34-17-33-23/h1-4,9,12-14,17,21H,5-7,10-11,15-16H2,(H,32,33,34).

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

2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 534.55 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 53379962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).