N-[2-[6-(2-chloro-3-fluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]pentyl]-7-cyclopropyl-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carboxamide;formamide

C32H37ClFN4O4+ — CID 164911478

About N-[2-[6-(2-chloro-3-fluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]pentyl]-7-cyclopropyl-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carboxamide;formamide

N-[2-[6-(2-chloro-3-fluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]pentyl]-7-cyclopropyl-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carboxamide;formamide (PubChem CID 164911478) has the molecular formula C32H37ClFN4O4+ and a molecular weight of 596.12 g/mol. Its IUPAC name is N-[2-[6-(2-chloro-3-fluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]pentyl]-7-cyclopropyl-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carboxamide;formamide.

Molecular Properties

• Compound Name: N-[2-[6-(2-chloro-3-fluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]pentyl]-7-cyclopropyl-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carboxamide;formamide
• PubChem CID: 164911478
• Molecular Formula: C32H37ClFN4O4+
• Molecular Weight: 596.12 g/mol
• Exact Mass: 595.25
• IUPAC Name: N-[2-[6-(2-chloro-3-fluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]pentyl]-7-cyclopropyl-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carboxamide;formamide
• SMILES: CCCC(CNC(=O)c1cc2c(c(OC)c1)[N+](C1CC1)=C2)c1cc(C)c(OCC)c(-c2cccc(F)c2Cl)n1.NC=O
• InChI: InChI=1S/C31H33ClFN3O3.CH3NO/c1-5-8-19(16-34-31(37)20-14-21-17-36(22-11-12-22)29(21)26(15-20)38-4)25-13-18(3)30(39-6-2)28(35-25)23-9-7-10-24(33)27(23)32;2-1-3/h7,9-10,13-15,17,19,22H,5-6,8,11-12,16H2,1-4H3;1H,(H2,2,3)/p+1
• InChIKey: MTLMLICGBIEFPG-UHFFFAOYSA-O
• XLogP: 5.91
• TPSA: 106.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.12
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(2-chloro-3-fluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]pentyl]-7-cyclopropyl-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carboxamide;formamide?

The IUPAC name of N-[2-[6-(2-chloro-3-fluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]pentyl]-7-cyclopropyl-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carboxamide;formamide (CID 164911478) is N-[2-[6-(2-chloro-3-fluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]pentyl]-7-cyclopropyl-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carboxamide;formamide.

What is the SMILES notation for N-[2-[6-(2-chloro-3-fluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]pentyl]-7-cyclopropyl-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carboxamide;formamide?

The canonical SMILES for N-[2-[6-(2-chloro-3-fluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]pentyl]-7-cyclopropyl-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carboxamide;formamide is CCCC(CNC(=O)c1cc2c(c(OC)c1)[N+](C1CC1)=C2)c1cc(C)c(OCC)c(-c2cccc(F)c2Cl)n1.NC=O.

What is the InChIKey of N-[2-[6-(2-chloro-3-fluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]pentyl]-7-cyclopropyl-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carboxamide;formamide?

The InChIKey is MTLMLICGBIEFPG-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H33ClFN3O3.CH3NO/c1-5-8-19(16-34-31(37)20-14-21-17-36(22-11-12-22)29(21)26(15-20)38-4)25-13-18(3)30(39-6-2)28(35-25)23-9-7-10-24(33)27(23)32;2-1-3/h7,9-10,13-15,17,19,22H,5-6,8,11-12,16H2,1-4H3;1H,(H2,2,3)/p+1.

What are the key properties of N-[2-[6-(2-chloro-3-fluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]pentyl]-7-cyclopropyl-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carboxamide;formamide?

N-[2-[6-(2-chloro-3-fluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]pentyl]-7-cyclopropyl-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carboxamide;formamide has a molecular weight of 596.12 g/mol, XLogP of 5.91, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-(2-chloro-3-fluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]pentyl]-7-cyclopropyl-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-3-carboxamide;formamide is sourced from PubChem (CID 164911478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).