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

C27H26F4N8 — CID 67390555

About 2-[1-[1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]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-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 67390555) has the molecular formula C27H26F4N8 and a molecular weight of 538.55 g/mol. Its IUPAC name is 2-[1-[1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]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-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 67390555
• Molecular Formula: C27H26F4N8
• Molecular Weight: 538.55 g/mol
• Exact Mass: 538.22
• IUPAC Name: 2-[1-[1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]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(Cc3ccc(C(F)(F)F)cc3F)CC2)C1
• InChI: InChI=1S/C27H26F4N8/c28-23-11-20(27(29,30)31)2-1-18(23)13-37-9-4-21(5-10-37)38-15-26(16-38,6-7-32)39-14-19(12-36-39)24-22-3-8-33-25(22)35-17-34-24/h1-3,8,11-12,14,17,21H,4-6,9-10,13,15-16H2,(H,33,34,35)
• InChIKey: KNFPQTAYABQSAR-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 89.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.55
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]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-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 67390555) is 2-[1-[1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]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-4-(trifluoromethyl)phenyl]methyl]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-4-(trifluoromethyl)phenyl]methyl]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(Cc3ccc(C(F)(F)F)cc3F)CC2)C1.

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

The InChIKey is KNFPQTAYABQSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N8/c28-23-11-20(27(29,30)31)2-1-18(23)13-37-9-4-21(5-10-37)38-15-26(16-38,6-7-32)39-14-19(12-36-39)24-22-3-8-33-25(22)35-17-34-24/h1-3,8,11-12,14,17,21H,4-6,9-10,13,15-16H2,(H,33,34,35).

What are the key properties of 2-[1-[1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]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-4-(trifluoromethyl)phenyl]methyl]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 538.55 g/mol, XLogP of 4.57, 6 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-4-(trifluoromethyl)phenyl]methyl]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 67390555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).