[3-fluoro-5-(trifluoromethyl)phenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone

C25H23F4N7O — CID 71205966

About [3-fluoro-5-(trifluoromethyl)phenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone

[3-fluoro-5-(trifluoromethyl)phenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone (PubChem CID 71205966) has the molecular formula C25H23F4N7O and a molecular weight of 513.50 g/mol. Its IUPAC name is [3-fluoro-5-(trifluoromethyl)phenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-fluoro-5-(trifluoromethyl)phenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
• PubChem CID: 71205966
• Molecular Formula: C25H23F4N7O
• Molecular Weight: 513.50 g/mol
• Exact Mass: 513.19
• IUPAC Name: [3-fluoro-5-(trifluoromethyl)phenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
• SMILES: O=C(c1cc(F)cc(C(F)(F)F)c1)N1CCC(N2CC(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1
• InChI: InChI=1S/C25H23F4N7O/c26-18-8-15(7-17(9-18)25(27,28)29)24(37)34-5-2-19(3-6-34)35-12-20(13-35)36-11-16(10-33-36)22-21-1-4-30-23(21)32-14-31-22/h1,4,7-11,14,19-20H,2-3,5-6,12-13H2,(H,30,31,32)
• InChIKey: HEKGVSVYQIDOTJ-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.50
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-(trifluoromethyl)phenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?

The IUPAC name of [3-fluoro-5-(trifluoromethyl)phenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone (CID 71205966) is [3-fluoro-5-(trifluoromethyl)phenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [3-fluoro-5-(trifluoromethyl)phenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?

The canonical SMILES for [3-fluoro-5-(trifluoromethyl)phenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone is O=C(c1cc(F)cc(C(F)(F)F)c1)N1CCC(N2CC(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1.

What is the InChIKey of [3-fluoro-5-(trifluoromethyl)phenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?

The InChIKey is HEKGVSVYQIDOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N7O/c26-18-8-15(7-17(9-18)25(27,28)29)24(37)34-5-2-19(3-6-34)35-12-20(13-35)36-11-16(10-33-36)22-21-1-4-30-23(21)32-14-31-22/h1,4,7-11,14,19-20H,2-3,5-6,12-13H2,(H,30,31,32).

What are the key properties of [3-fluoro-5-(trifluoromethyl)phenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?

[3-fluoro-5-(trifluoromethyl)phenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 513.50 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-5-(trifluoromethyl)phenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 71205966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).