N-[[4-amino-3-(difluoromethoxy)-2-fluorophenyl]methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane

C26H24ClF3N4O2 — CID 177191376

About N-[[4-amino-3-(difluoromethoxy)-2-fluorophenyl]methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane

N-[[4-amino-3-(difluoromethoxy)-2-fluorophenyl]methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane (PubChem CID 177191376) has the molecular formula C26H24ClF3N4O2 and a molecular weight of 516.95 g/mol. Its IUPAC name is N-[[4-amino-3-(difluoromethoxy)-2-fluorophenyl]methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane.

Molecular Properties

• Compound Name: N-[[4-amino-3-(difluoromethoxy)-2-fluorophenyl]methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane
• PubChem CID: 177191376
• Molecular Formula: C26H24ClF3N4O2
• Molecular Weight: 516.95 g/mol
• Exact Mass: 516.15
• IUPAC Name: N-[[4-amino-3-(difluoromethoxy)-2-fluorophenyl]methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane
• SMILES: CC.Nc1ccc(CNC(=O)c2ccnc(Cc3ccc4ncc(Cl)cc4c3)c2)c(F)c1OC(F)F
• InChI: InChI=1S/C24H18ClF3N4O2.C2H6/c25-17-9-16-7-13(1-4-20(16)31-12-17)8-18-10-14(5-6-30-18)23(33)32-11-15-2-3-19(29)22(21(15)26)34-24(27)28;1-2/h1-7,9-10,12,24H,8,11,29H2,(H,32,33);1-2H3
• InChIKey: WIPUFBMVIRPSKF-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 90.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.95
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-amino-3-(difluoromethoxy)-2-fluorophenyl]methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane?

The IUPAC name of N-[[4-amino-3-(difluoromethoxy)-2-fluorophenyl]methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane (CID 177191376) is N-[[4-amino-3-(difluoromethoxy)-2-fluorophenyl]methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane.

What is the SMILES notation for N-[[4-amino-3-(difluoromethoxy)-2-fluorophenyl]methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane?

The canonical SMILES for N-[[4-amino-3-(difluoromethoxy)-2-fluorophenyl]methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane is CC.Nc1ccc(CNC(=O)c2ccnc(Cc3ccc4ncc(Cl)cc4c3)c2)c(F)c1OC(F)F.

What is the InChIKey of N-[[4-amino-3-(difluoromethoxy)-2-fluorophenyl]methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane?

The InChIKey is WIPUFBMVIRPSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N4O2.C2H6/c25-17-9-16-7-13(1-4-20(16)31-12-17)8-18-10-14(5-6-30-18)23(33)32-11-15-2-3-19(29)22(21(15)26)34-24(27)28;1-2/h1-7,9-10,12,24H,8,11,29H2,(H,32,33);1-2H3.

What are the key properties of N-[[4-amino-3-(difluoromethoxy)-2-fluorophenyl]methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane?

N-[[4-amino-3-(difluoromethoxy)-2-fluorophenyl]methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane has a molecular weight of 516.95 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-amino-3-(difluoromethoxy)-2-fluorophenyl]methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide;ethane is sourced from PubChem (CID 177191376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).