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

C27H24F4N8O — CID 53379679

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

2-[1-[1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 53379679) has the molecular formula C27H24F4N8O and a molecular weight of 552.54 g/mol. Its IUPAC name is 2-[1-[1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 53379679
• Molecular Formula: C27H24F4N8O
• Molecular Weight: 552.54 g/mol
• Exact Mass: 552.20
• IUPAC Name: 2-[1-[1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidin-4-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(C2CCN(C(=O)c3cccc(C(F)(F)F)c3F)CC2)C1
• InChI: InChI=1S/C27H24F4N8O/c28-22-19(2-1-3-21(22)27(29,30)31)25(40)37-10-5-18(6-11-37)38-14-26(15-38,7-8-32)39-13-17(12-36-39)23-20-4-9-33-24(20)35-16-34-23/h1-4,9,12-13,16,18H,5-7,10-11,14-15H2,(H,33,34,35)
• InChIKey: KHHTXXKIWBHJGR-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 106.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.54
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[1-[1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 53379679) is 2-[1-[1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidin-4-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-[1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-[1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidin-4-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(C2CCN(C(=O)c3cccc(C(F)(F)F)c3F)CC2)C1.

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

The InChIKey is KHHTXXKIWBHJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N8O/c28-22-19(2-1-3-21(22)27(29,30)31)25(40)37-10-5-18(6-11-37)38-14-26(15-38,7-8-32)39-13-17(12-36-39)23-20-4-9-33-24(20)35-16-34-23/h1-4,9,12-13,16,18H,5-7,10-11,14-15H2,(H,33,34,35).

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

2-[1-[1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 552.54 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 53379679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).