N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-5-cyano-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide

C28H22N6O4 — CID 141244837

About N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-5-cyano-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide

N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-5-cyano-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (PubChem CID 141244837) has the molecular formula C28H22N6O4 and a molecular weight of 506.52 g/mol. Its IUPAC name is N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-5-cyano-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-5-cyano-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
• PubChem CID: 141244837
• Molecular Formula: C28H22N6O4
• Molecular Weight: 506.52 g/mol
• Exact Mass: 506.17
• IUPAC Name: N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-5-cyano-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
• SMILES: N#Cc1cnc(-n2ccc(-c3ccccc3)n2)c(C(=O)NC(Cc2ccccc2)C2(C(N)=O)OC=CO2)c1
• InChI: InChI=1S/C28H22N6O4/c29-17-20-15-22(25(31-18-20)34-12-11-23(33-34)21-9-5-2-6-10-21)26(35)32-24(16-19-7-3-1-4-8-19)28(27(30)36)37-13-14-38-28/h1-15,18,24H,16H2,(H2,30,36)(H,32,35)
• InChIKey: KBZGJLSEORWVPF-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 145.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.52
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-5-cyano-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?

The IUPAC name of N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-5-cyano-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (CID 141244837) is N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-5-cyano-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.

What is the SMILES notation for N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-5-cyano-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?

The canonical SMILES for N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-5-cyano-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is N#Cc1cnc(-n2ccc(-c3ccccc3)n2)c(C(=O)NC(Cc2ccccc2)C2(C(N)=O)OC=CO2)c1.

What is the InChIKey of N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-5-cyano-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?

The InChIKey is KBZGJLSEORWVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O4/c29-17-20-15-22(25(31-18-20)34-12-11-23(33-34)21-9-5-2-6-10-21)26(35)32-24(16-19-7-3-1-4-8-19)28(27(30)36)37-13-14-38-28/h1-15,18,24H,16H2,(H2,30,36)(H,32,35).

What are the key properties of N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-5-cyano-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?

N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-5-cyano-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide has a molecular weight of 506.52 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-5-cyano-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 141244837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).