N-[6-chloro-1-[7-cyano-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-ethenyl-4-methoxypyridine-2-carboxamide

C34H29ClFN5O3 — CID 175201294

About N-[6-chloro-1-[7-cyano-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-ethenyl-4-methoxypyridine-2-carboxamide

N-[6-chloro-1-[7-cyano-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-ethenyl-4-methoxypyridine-2-carboxamide (PubChem CID 175201294) has the molecular formula C34H29ClFN5O3 and a molecular weight of 610.09 g/mol. Its IUPAC name is N-[6-chloro-1-[7-cyano-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-ethenyl-4-methoxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-chloro-1-[7-cyano-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-ethenyl-4-methoxypyridine-2-carboxamide
• PubChem CID: 175201294
• Molecular Formula: C34H29ClFN5O3
• Molecular Weight: 610.09 g/mol
• Exact Mass: 609.19
• IUPAC Name: N-[6-chloro-1-[7-cyano-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-ethenyl-4-methoxypyridine-2-carboxamide
• SMILES: C=Cc1cnc(C(=O)NC2(c3nc4cc(CN5CC(F)C5)cc(C#N)c4o3)C=CC=C(c3ccccc3C)C2Cl)cc1OC
• InChI: InChI=1S/C34H29ClFN5O3/c1-4-22-16-38-28(14-29(22)43-3)32(42)40-34(11-7-10-26(31(34)35)25-9-6-5-8-20(25)2)33-39-27-13-21(17-41-18-24(36)19-41)12-23(15-37)30(27)44-33/h4-14,16,24,31H,1,17-19H2,2-3H3,(H,40,42)
• InChIKey: KWIYXUGDNBXKHR-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 104.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.09
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-1-[7-cyano-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-ethenyl-4-methoxypyridine-2-carboxamide?

The IUPAC name of N-[6-chloro-1-[7-cyano-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-ethenyl-4-methoxypyridine-2-carboxamide (CID 175201294) is N-[6-chloro-1-[7-cyano-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-ethenyl-4-methoxypyridine-2-carboxamide.

What is the SMILES notation for N-[6-chloro-1-[7-cyano-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-ethenyl-4-methoxypyridine-2-carboxamide?

The canonical SMILES for N-[6-chloro-1-[7-cyano-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-ethenyl-4-methoxypyridine-2-carboxamide is C=Cc1cnc(C(=O)NC2(c3nc4cc(CN5CC(F)C5)cc(C#N)c4o3)C=CC=C(c3ccccc3C)C2Cl)cc1OC.

What is the InChIKey of N-[6-chloro-1-[7-cyano-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-ethenyl-4-methoxypyridine-2-carboxamide?

The InChIKey is KWIYXUGDNBXKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClFN5O3/c1-4-22-16-38-28(14-29(22)43-3)32(42)40-34(11-7-10-26(31(34)35)25-9-6-5-8-20(25)2)33-39-27-13-21(17-41-18-24(36)19-41)12-23(15-37)30(27)44-33/h4-14,16,24,31H,1,17-19H2,2-3H3,(H,40,42).

What are the key properties of N-[6-chloro-1-[7-cyano-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-ethenyl-4-methoxypyridine-2-carboxamide?

N-[6-chloro-1-[7-cyano-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-ethenyl-4-methoxypyridine-2-carboxamide has a molecular weight of 610.09 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-chloro-1-[7-cyano-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-ethenyl-4-methoxypyridine-2-carboxamide is sourced from PubChem (CID 175201294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).