N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-thiophen-2-ylethyl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide

C25H20FN5O4S — CID 141244843

About N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-thiophen-2-ylethyl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide

N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-thiophen-2-ylethyl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 141244843) has the molecular formula C25H20FN5O4S and a molecular weight of 505.53 g/mol. Its IUPAC name is N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-thiophen-2-ylethyl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-thiophen-2-ylethyl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide
• PubChem CID: 141244843
• Molecular Formula: C25H20FN5O4S
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.12
• IUPAC Name: N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-thiophen-2-ylethyl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide
• SMILES: NC(=O)C1(C(Cc2cccs2)NC(=O)c2cccnc2-n2ccc(-c3ccc(F)cc3)n2)OC=CO1
• InChI: InChI=1S/C25H20FN5O4S/c26-17-7-5-16(6-8-17)20-9-11-31(30-20)22-19(4-1-10-28-22)23(32)29-21(15-18-3-2-14-36-18)25(24(27)33)34-12-13-35-25/h1-14,21H,15H2,(H2,27,33)(H,29,32)
• InChIKey: CUOHUKNFFLXLLY-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 121.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	3.18
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-thiophen-2-ylethyl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-thiophen-2-ylethyl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide (CID 141244843) is N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-thiophen-2-ylethyl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-thiophen-2-ylethyl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-thiophen-2-ylethyl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide is NC(=O)C1(C(Cc2cccs2)NC(=O)c2cccnc2-n2ccc(-c3ccc(F)cc3)n2)OC=CO1.

What is the InChIKey of N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-thiophen-2-ylethyl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide?

The InChIKey is CUOHUKNFFLXLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O4S/c26-17-7-5-16(6-8-17)20-9-11-31(30-20)22-19(4-1-10-28-22)23(32)29-21(15-18-3-2-14-36-18)25(24(27)33)34-12-13-35-25/h1-14,21H,15H2,(H2,27,33)(H,29,32).

What are the key properties of N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-thiophen-2-ylethyl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide?

N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-thiophen-2-ylethyl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 505.53 g/mol, XLogP of 3.18, 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-thiophen-2-ylethyl]-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 141244843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).