4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide

C27H27FN8O — CID 67391937

About 4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide

4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide (PubChem CID 67391937) has the molecular formula C27H27FN8O and a molecular weight of 498.57 g/mol. Its IUPAC name is 4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide
• PubChem CID: 67391937
• Molecular Formula: C27H27FN8O
• Molecular Weight: 498.57 g/mol
• Exact Mass: 498.23
• IUPAC Name: 4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide
• SMILES: N#CCC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)Nc3ccccc3F)CC2)C1
• InChI: InChI=1S/C27H27FN8O/c28-23-3-1-2-4-24(23)33-26(37)34-13-7-20(8-14-34)35-17-27(18-35,9-10-29)36-16-19(15-32-36)21-5-11-30-25-22(21)6-12-31-25/h1-6,11-12,15-16,20H,7-9,13-14,17-18H2,(H,30,31)(H,33,37)
• InChIKey: UHOQUEJDLFRPOL-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 105.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.57
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide?

The IUPAC name of 4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide (CID 67391937) is 4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide.

What is the SMILES notation for 4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide?

The canonical SMILES for 4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide is N#CCC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)Nc3ccccc3F)CC2)C1.

What is the InChIKey of 4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide?

The InChIKey is UHOQUEJDLFRPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN8O/c28-23-3-1-2-4-24(23)33-26(37)34-13-7-20(8-14-34)35-17-27(18-35,9-10-29)36-16-19(15-32-36)21-5-11-30-25-22(21)6-12-31-25/h1-6,11-12,15-16,20H,7-9,13-14,17-18H2,(H,30,31)(H,33,37).

What are the key properties of 4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide?

4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide has a molecular weight of 498.57 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 67391937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).