5-chloro-N-[[3-[2-(2-fluoro-4-pyridinyl)-4-(2-oxo-1-pyridinyl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide

C24H18ClFN6O2S — CID 143723034

About 5-chloro-N-[[3-[2-(2-fluoro-4-pyridinyl)-4-(2-oxo-1-pyridinyl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide

5-chloro-N-[[3-[2-(2-fluoro-4-pyridinyl)-4-(2-oxo-1-pyridinyl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide (PubChem CID 143723034) has the molecular formula C24H18ClFN6O2S and a molecular weight of 508.97 g/mol. Its IUPAC name is 5-chloro-N-[[3-[2-(2-fluoro-4-pyridinyl)-4-(2-oxo-1-pyridinyl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[[3-[2-(2-fluoro-4-pyridinyl)-4-(2-oxo-1-pyridinyl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide
• PubChem CID: 143723034
• Molecular Formula: C24H18ClFN6O2S
• Molecular Weight: 508.97 g/mol
• Exact Mass: 508.09
• IUPAC Name: 5-chloro-N-[[3-[2-(2-fluoro-4-pyridinyl)-4-(2-oxo-1-pyridinyl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide
• SMILES: O=C(NCC1=CN(c2ccc(-n3ccccc3=O)cc2-c2ccnc(F)c2)NN1)c1ccc(Cl)s1
• InChI: InChI=1S/C24H18ClFN6O2S/c25-21-7-6-20(35-21)24(34)28-13-16-14-32(30-29-16)19-5-4-17(31-10-2-1-3-23(31)33)12-18(19)15-8-9-27-22(26)11-15/h1-12,14,29-30H,13H2,(H,28,34)
• InChIKey: LWXHSPYKBLCPDF-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 91.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.97
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[3-[2-(2-fluoro-4-pyridinyl)-4-(2-oxo-1-pyridinyl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[[3-[2-(2-fluoro-4-pyridinyl)-4-(2-oxo-1-pyridinyl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide (CID 143723034) is 5-chloro-N-[[3-[2-(2-fluoro-4-pyridinyl)-4-(2-oxo-1-pyridinyl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[[3-[2-(2-fluoro-4-pyridinyl)-4-(2-oxo-1-pyridinyl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[[3-[2-(2-fluoro-4-pyridinyl)-4-(2-oxo-1-pyridinyl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide is O=C(NCC1=CN(c2ccc(-n3ccccc3=O)cc2-c2ccnc(F)c2)NN1)c1ccc(Cl)s1.

What is the InChIKey of 5-chloro-N-[[3-[2-(2-fluoro-4-pyridinyl)-4-(2-oxo-1-pyridinyl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide?

The InChIKey is LWXHSPYKBLCPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN6O2S/c25-21-7-6-20(35-21)24(34)28-13-16-14-32(30-29-16)19-5-4-17(31-10-2-1-3-23(31)33)12-18(19)15-8-9-27-22(26)11-15/h1-12,14,29-30H,13H2,(H,28,34).

What are the key properties of 5-chloro-N-[[3-[2-(2-fluoro-4-pyridinyl)-4-(2-oxo-1-pyridinyl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide?

5-chloro-N-[[3-[2-(2-fluoro-4-pyridinyl)-4-(2-oxo-1-pyridinyl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide has a molecular weight of 508.97 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[[3-[2-(2-fluoro-4-pyridinyl)-4-(2-oxo-1-pyridinyl)phenyl]-1,2-dihydrotriazol-5-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 143723034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).