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

C24H25N9OS — CID 67390797

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

4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-thiophen-3-ylpiperidine-1-carboxamide (PubChem CID 67390797) has the molecular formula C24H25N9OS and a molecular weight of 487.59 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-thiophen-3-ylpiperidine-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-thiophen-3-ylpiperidine-1-carboxamide
• PubChem CID: 67390797
• Molecular Formula: C24H25N9OS
• Molecular Weight: 487.59 g/mol
• Exact Mass: 487.19
• IUPAC Name: 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-thiophen-3-ylpiperidine-1-carboxamide
• SMILES: N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)Nc3ccsc3)CC2)C1
• InChI: InChI=1S/C24H25N9OS/c25-6-5-24(33-12-17(11-29-33)21-20-1-7-26-22(20)28-16-27-21)14-32(15-24)19-2-8-31(9-3-19)23(34)30-18-4-10-35-13-18/h1,4,7,10-13,16,19H,2-3,5,8-9,14-15H2,(H,30,34)(H,26,27,28)
• InChIKey: DTBOOLGABAYLNQ-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 118.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.59
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-thiophen-3-ylpiperidine-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-thiophen-3-ylpiperidine-1-carboxamide (CID 67390797) is 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-thiophen-3-ylpiperidine-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-thiophen-3-ylpiperidine-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-thiophen-3-ylpiperidine-1-carboxamide is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)Nc3ccsc3)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-thiophen-3-ylpiperidine-1-carboxamide?

The InChIKey is DTBOOLGABAYLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N9OS/c25-6-5-24(33-12-17(11-29-33)21-20-1-7-26-22(20)28-16-27-21)14-32(15-24)19-2-8-31(9-3-19)23(34)30-18-4-10-35-13-18/h1,4,7,10-13,16,19H,2-3,5,8-9,14-15H2,(H,30,34)(H,26,27,28).

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-thiophen-3-ylpiperidine-1-carboxamide?

4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-thiophen-3-ylpiperidine-1-carboxamide has a molecular weight of 487.59 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-thiophen-3-ylpiperidine-1-carboxamide is sourced from PubChem (CID 67390797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).