N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetamide

C23H19ClF3N7O2 — CID 23000605

About N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetamide

N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetamide (PubChem CID 23000605) has the molecular formula C23H19ClF3N7O2 and a molecular weight of 517.90 g/mol. Its IUPAC name is N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetamide
• PubChem CID: 23000605
• Molecular Formula: C23H19ClF3N7O2
• Molecular Weight: 517.90 g/mol
• Exact Mass: 517.12
• IUPAC Name: N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetamide
• SMILES: O=C(Cc1ccnc(NCC(F)(F)c2cccc[n+]2[O-])c1F)NCc1cc(Cl)ccc1-n1cncn1
• InChI: InChI=1S/C23H19ClF3N7O2/c24-17-4-5-18(33-14-28-13-32-33)16(9-17)11-30-20(35)10-15-6-7-29-22(21(15)25)31-12-23(26,27)19-3-1-2-8-34(19)36/h1-9,13-14H,10-12H2,(H,29,31)(H,30,35)
• InChIKey: IGQZLYJQCSCMCP-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 111.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.90
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetamide?

The IUPAC name of N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetamide (CID 23000605) is N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetamide.

What is the SMILES notation for N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetamide?

The canonical SMILES for N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetamide is O=C(Cc1ccnc(NCC(F)(F)c2cccc[n+]2[O-])c1F)NCc1cc(Cl)ccc1-n1cncn1.

What is the InChIKey of N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetamide?

The InChIKey is IGQZLYJQCSCMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N7O2/c24-17-4-5-18(33-14-28-13-32-33)16(9-17)11-30-20(35)10-15-6-7-29-22(21(15)25)31-12-23(26,27)19-3-1-2-8-34(19)36/h1-9,13-14H,10-12H2,(H,29,31)(H,30,35).

What are the key properties of N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetamide?

N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetamide has a molecular weight of 517.90 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]acetamide is sourced from PubChem (CID 23000605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).