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

C26H25F4N9O — CID 123451650

About 2-[1-[1-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]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]-hydroxymethyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 123451650) has the molecular formula C26H25F4N9O and a molecular weight of 555.54 g/mol. Its IUPAC name is 2-[1-[1-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]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]-hydroxymethyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 123451650
• Molecular Formula: C26H25F4N9O
• Molecular Weight: 555.54 g/mol
• Exact Mass: 555.21
• IUPAC Name: 2-[1-[1-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]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)c3ccnc(C(F)(F)F)c3F)CC2)C1
• InChI: InChI=1S/C26H25F4N9O/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21/h1-2,7-8,11-12,15,17,24,40H,3-5,9-10,13-14H2,(H,33,34,35)
• InChIKey: TUFAGZMYZZAXHN-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 122.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.54
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]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]-hydroxymethyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 123451650) is 2-[1-[1-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]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]-hydroxymethyl]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]-hydroxymethyl]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)c3ccnc(C(F)(F)F)c3F)CC2)C1.

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

The InChIKey is TUFAGZMYZZAXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N9O/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21/h1-2,7-8,11-12,15,17,24,40H,3-5,9-10,13-14H2,(H,33,34,35).

What are the key properties of 2-[1-[1-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]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]-hydroxymethyl]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 555.54 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]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 123451650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).