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

C23H18Cl2F3N7O2 — CID 59085875

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

2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide (PubChem CID 59085875) has the molecular formula C23H18Cl2F3N7O2 and a molecular weight of 552.34 g/mol. Its IUPAC name is 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
• PubChem CID: 59085875
• Molecular Formula: C23H18Cl2F3N7O2
• Molecular Weight: 552.34 g/mol
• Exact Mass: 551.09
• IUPAC Name: 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
• SMILES: O=C(Cc1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1F)NCc1cc(Cl)ccc1-n1cncn1
• InChI: InChI=1S/C23H18Cl2F3N7O2/c24-15-4-5-18(34-13-29-12-33-34)14(7-15)9-30-20(36)8-16-17(25)10-31-22(21(16)26)32-11-23(27,28)19-3-1-2-6-35(19)37/h1-7,10,12-13H,8-9,11H2,(H,30,36)(H,31,32)
• InChIKey: DZNMODKARSRWKJ-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 111.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.34
LogP ≤ 5	3.80
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 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide?

The IUPAC name of 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide (CID 59085875) is 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide.

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

The canonical SMILES for 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide is O=C(Cc1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1F)NCc1cc(Cl)ccc1-n1cncn1.

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

The InChIKey is DZNMODKARSRWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F3N7O2/c24-15-4-5-18(34-13-29-12-33-34)14(7-15)9-30-20(36)8-16-17(25)10-31-22(21(16)26)32-11-23(27,28)19-3-1-2-6-35(19)37/h1-7,10,12-13H,8-9,11H2,(H,30,36)(H,31,32).

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

2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide has a molecular weight of 552.34 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-3-fluoro-4-pyridinyl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 59085875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).