1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-methylcyclopropyl)-4-[2-(1,2,4-triazol-1-yl)phenyl]sulfinylpyrrolidine-2-carboxamide

C26H26ClFN6O3S — CID 123398620

About 1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-methylcyclopropyl)-4-[2-(1,2,4-triazol-1-yl)phenyl]sulfinylpyrrolidine-2-carboxamide

1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-methylcyclopropyl)-4-[2-(1,2,4-triazol-1-yl)phenyl]sulfinylpyrrolidine-2-carboxamide (PubChem CID 123398620) has the molecular formula C26H26ClFN6O3S and a molecular weight of 557.05 g/mol. Its IUPAC name is 1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-methylcyclopropyl)-4-[2-(1,2,4-triazol-1-yl)phenyl]sulfinylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-methylcyclopropyl)-4-[2-(1,2,4-triazol-1-yl)phenyl]sulfinylpyrrolidine-2-carboxamide
• PubChem CID: 123398620
• Molecular Formula: C26H26ClFN6O3S
• Molecular Weight: 557.05 g/mol
• Exact Mass: 556.15
• IUPAC Name: 1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-methylcyclopropyl)-4-[2-(1,2,4-triazol-1-yl)phenyl]sulfinylpyrrolidine-2-carboxamide
• SMILES: CC1(NC(=O)C2CC(S(=O)c3ccccc3-n3cncn3)CN2C(=O)C2(c3ncc(Cl)cc3F)CC2)CC1
• InChI: InChI=1S/C26H26ClFN6O3S/c1-25(6-7-25)32-23(35)20-11-17(38(37)21-5-3-2-4-19(21)34-15-29-14-31-34)13-33(20)24(36)26(8-9-26)22-18(28)10-16(27)12-30-22/h2-5,10,12,14-15,17,20H,6-9,11,13H2,1H3,(H,32,35)
• InChIKey: OTEGJYHYCRZPPT-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 110.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.05
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-methylcyclopropyl)-4-[2-(1,2,4-triazol-1-yl)phenyl]sulfinylpyrrolidine-2-carboxamide?

The IUPAC name of 1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-methylcyclopropyl)-4-[2-(1,2,4-triazol-1-yl)phenyl]sulfinylpyrrolidine-2-carboxamide (CID 123398620) is 1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-methylcyclopropyl)-4-[2-(1,2,4-triazol-1-yl)phenyl]sulfinylpyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-methylcyclopropyl)-4-[2-(1,2,4-triazol-1-yl)phenyl]sulfinylpyrrolidine-2-carboxamide?

The canonical SMILES for 1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-methylcyclopropyl)-4-[2-(1,2,4-triazol-1-yl)phenyl]sulfinylpyrrolidine-2-carboxamide is CC1(NC(=O)C2CC(S(=O)c3ccccc3-n3cncn3)CN2C(=O)C2(c3ncc(Cl)cc3F)CC2)CC1.

What is the InChIKey of 1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-methylcyclopropyl)-4-[2-(1,2,4-triazol-1-yl)phenyl]sulfinylpyrrolidine-2-carboxamide?

The InChIKey is OTEGJYHYCRZPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN6O3S/c1-25(6-7-25)32-23(35)20-11-17(38(37)21-5-3-2-4-19(21)34-15-29-14-31-34)13-33(20)24(36)26(8-9-26)22-18(28)10-16(27)12-30-22/h2-5,10,12,14-15,17,20H,6-9,11,13H2,1H3,(H,32,35).

What are the key properties of 1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-methylcyclopropyl)-4-[2-(1,2,4-triazol-1-yl)phenyl]sulfinylpyrrolidine-2-carboxamide?

1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-methylcyclopropyl)-4-[2-(1,2,4-triazol-1-yl)phenyl]sulfinylpyrrolidine-2-carboxamide has a molecular weight of 557.05 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-methylcyclopropyl)-4-[2-(1,2,4-triazol-1-yl)phenyl]sulfinylpyrrolidine-2-carboxamide is sourced from PubChem (CID 123398620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).