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

C27H26F3N9O — CID 67391752

About 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(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-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 67391752) has the molecular formula C27H26F3N9O and a molecular weight of 549.56 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-[3-(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-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• PubChem CID: 67391752
• Molecular Formula: C27H26F3N9O
• Molecular Weight: 549.56 g/mol
• Exact Mass: 549.22
• IUPAC Name: 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• SMILES: N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)C1
• InChI: InChI=1S/C27H26F3N9O/c28-27(29,30)19-2-1-3-20(12-19)36-25(40)37-10-5-21(6-11-37)38-15-26(16-38,7-8-31)39-14-18(13-35-39)23-22-4-9-32-24(22)34-17-33-23/h1-4,9,12-14,17,21H,5-7,10-11,15-16H2,(H,36,40)(H,32,33,34)
• InChIKey: CTRLBBJLDSLVHZ-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 118.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.56
LogP ≤ 5	4.46
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-[3-(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-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 67391752) is 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[3-(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-[3-(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-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)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-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?

The InChIKey is CTRLBBJLDSLVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N9O/c28-27(29,30)19-2-1-3-20(12-19)36-25(40)37-10-5-21(6-11-37)38-15-26(16-38,7-8-31)39-14-18(13-35-39)23-22-4-9-32-24(22)34-17-33-23/h1-4,9,12-14,17,21H,5-7,10-11,15-16H2,(H,36,40)(H,32,33,34).

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-[3-(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-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 549.56 g/mol, XLogP of 4.46, 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-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 67391752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).