4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2,5-dimethoxyphenyl)piperidine-1-carboxamide

C28H31N9O3 — CID 67390852

About 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2,5-dimethoxyphenyl)piperidine-1-carboxamide

4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2,5-dimethoxyphenyl)piperidine-1-carboxamide (PubChem CID 67390852) has the molecular formula C28H31N9O3 and a molecular weight of 541.62 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-(2,5-dimethoxyphenyl)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-(2,5-dimethoxyphenyl)piperidine-1-carboxamide
• PubChem CID: 67390852
• Molecular Formula: C28H31N9O3
• Molecular Weight: 541.62 g/mol
• Exact Mass: 541.25
• IUPAC Name: 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2,5-dimethoxyphenyl)piperidine-1-carboxamide
• SMILES: COc1ccc(OC)c(NC(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)c1
• InChI: InChI=1S/C28H31N9O3/c1-39-21-3-4-24(40-2)23(13-21)34-27(38)35-11-6-20(7-12-35)36-16-28(17-36,8-9-29)37-15-19(14-33-37)25-22-5-10-30-26(22)32-18-31-25/h3-5,10,13-15,18,20H,6-8,11-12,16-17H2,1-2H3,(H,34,38)(H,30,31,32)
• InChIKey: XTGNQKHWIUKFEB-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 137.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(2,5-dimethoxyphenyl)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-(2,5-dimethoxyphenyl)piperidine-1-carboxamide (CID 67390852) is 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2,5-dimethoxyphenyl)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-(2,5-dimethoxyphenyl)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-(2,5-dimethoxyphenyl)piperidine-1-carboxamide is COc1ccc(OC)c(NC(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)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-(2,5-dimethoxyphenyl)piperidine-1-carboxamide?

The InChIKey is XTGNQKHWIUKFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O3/c1-39-21-3-4-24(40-2)23(13-21)34-27(38)35-11-6-20(7-12-35)36-16-28(17-36,8-9-29)37-15-19(14-33-37)25-22-5-10-30-26(22)32-18-31-25/h3-5,10,13-15,18,20H,6-8,11-12,16-17H2,1-2H3,(H,34,38)(H,30,31,32).

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-(2,5-dimethoxyphenyl)piperidine-1-carboxamide?

4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2,5-dimethoxyphenyl)piperidine-1-carboxamide has a molecular weight of 541.62 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-(2,5-dimethoxyphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 67390852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).