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

C26H25F4N9 — CID 67391438

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

2-[1-[1-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 67391438) has the molecular formula C26H25F4N9 and a molecular weight of 539.54 g/mol. Its IUPAC name is 2-[1-[1-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]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-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 67391438
• Molecular Formula: C26H25F4N9
• Molecular Weight: 539.54 g/mol
• Exact Mass: 539.22
• IUPAC Name: 2-[1-[1-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]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(Cc3ccnc(C(F)(F)F)c3F)CC2)C1
• InChI: InChI=1S/C26H25F4N9/c27-21-17(1-7-32-23(21)26(28,29)30)12-37-9-3-19(4-10-37)38-14-25(15-38,5-6-31)39-13-18(11-36-39)22-20-2-8-33-24(20)35-16-34-22/h1-2,7-8,11,13,16,19H,3-5,9-10,12,14-15H2,(H,33,34,35)
• InChIKey: NJVBRQCIRKXSEC-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 102.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.54
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]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-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 67391438) is 2-[1-[1-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]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-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]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-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]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(Cc3ccnc(C(F)(F)F)c3F)CC2)C1.

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

The InChIKey is NJVBRQCIRKXSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N9/c27-21-17(1-7-32-23(21)26(28,29)30)12-37-9-3-19(4-10-37)38-14-25(15-38,5-6-31)39-13-18(11-36-39)22-20-2-8-33-24(20)35-16-34-22/h1-2,7-8,11,13,16,19H,3-5,9-10,12,14-15H2,(H,33,34,35).

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

2-[1-[1-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]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 539.54 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]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 67391438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).