4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide

C27H25F4N9O — CID 58431300

About 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide

4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 58431300) has the molecular formula C27H25F4N9O and a molecular weight of 567.55 g/mol. Its IUPAC name is 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• PubChem CID: 58431300
• Molecular Formula: C27H25F4N9O
• Molecular Weight: 567.55 g/mol
• Exact Mass: 567.21
• IUPAC Name: 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• SMILES: N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)Nc3ccc(F)cc3C(F)(F)F)CC2)C1
• InChI: InChI=1S/C27H25F4N9O/c28-18-1-2-22(21(11-18)27(29,30)31)37-25(41)38-9-4-19(5-10-38)39-14-26(15-39,6-7-32)40-13-17(12-36-40)23-20-3-8-33-24(20)35-16-34-23/h1-3,8,11-13,16,19H,4-6,9-10,14-15H2,(H,37,41)(H,33,34,35)
• InChIKey: RZUCZMLSGAQMJN-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 118.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.55
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 58431300) is 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

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

The canonical SMILES for 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)Nc3ccc(F)cc3C(F)(F)F)CC2)C1.

What is the InChIKey of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide?

The InChIKey is RZUCZMLSGAQMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N9O/c28-18-1-2-22(21(11-18)27(29,30)31)37-25(41)38-9-4-19(5-10-38)39-14-26(15-39,6-7-32)40-13-17(12-36-40)23-20-3-8-33-24(20)35-16-34-23/h1-3,8,11-13,16,19H,4-6,9-10,14-15H2,(H,37,41)(H,33,34,35).

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

4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 567.55 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 58431300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).