N-[6-chloro-1-[7-cyano-5-[[3-(fluoromethyl)-3-hydroxyazetidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-4-(methoxymethyl)pyridine-2-carboxamide

C38H37ClF2N6O4 — CID 175187334

About N-[6-chloro-1-[7-cyano-5-[[3-(fluoromethyl)-3-hydroxyazetidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-4-(methoxymethyl)pyridine-2-carboxamide

N-[6-chloro-1-[7-cyano-5-[[3-(fluoromethyl)-3-hydroxyazetidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-4-(methoxymethyl)pyridine-2-carboxamide (PubChem CID 175187334) has the molecular formula C38H37ClF2N6O4 and a molecular weight of 715.20 g/mol. Its IUPAC name is N-[6-chloro-1-[7-cyano-5-[[3-(fluoromethyl)-3-hydroxyazetidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-4-(methoxymethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-chloro-1-[7-cyano-5-[[3-(fluoromethyl)-3-hydroxyazetidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-4-(methoxymethyl)pyridine-2-carboxamide
• PubChem CID: 175187334
• Molecular Formula: C38H37ClF2N6O4
• Molecular Weight: 715.20 g/mol
• Exact Mass: 714.25
• IUPAC Name: N-[6-chloro-1-[7-cyano-5-[[3-(fluoromethyl)-3-hydroxyazetidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-4-(methoxymethyl)pyridine-2-carboxamide
• SMILES: COCc1cc(C(=O)NC2(c3nc4cc(CN5CC(O)(CF)C5)cc(C#N)c4o3)C=CC=C(c3ccccc3C)C2Cl)ncc1CN[C@@H]1C[C@@H]1F
• InChI: InChI=1S/C38H37ClF2N6O4/c1-22-6-3-4-7-27(22)28-8-5-9-38(34(28)39,46-35(48)32-12-25(18-50-2)26(16-44-32)15-43-30-13-29(30)41)36-45-31-11-23(10-24(14-42)33(31)51-36)17-47-20-37(49,19-40)21-47/h3-12,16,29-30,34,43,49H,13,15,17-21H2,1-2H3,(H,46,48)/t29-,30+,34?,38?/m0/s1
• InChIKey: ONGOIBSSKGHEBH-DFEBELLRSA-N
• XLogP: 5.15
• TPSA: 136.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.20
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(fluoromethyl)-3-hydroxyazetidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-4-(methoxymethyl)pyridine-2-carboxamide?

The IUPAC name of N-[6-chloro-1-[7-cyano-5-[[3-(fluoromethyl)-3-hydroxyazetidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-4-(methoxymethyl)pyridine-2-carboxamide (CID 175187334) is N-[6-chloro-1-[7-cyano-5-[[3-(fluoromethyl)-3-hydroxyazetidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-4-(methoxymethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[6-chloro-1-[7-cyano-5-[[3-(fluoromethyl)-3-hydroxyazetidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-4-(methoxymethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[6-chloro-1-[7-cyano-5-[[3-(fluoromethyl)-3-hydroxyazetidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-4-(methoxymethyl)pyridine-2-carboxamide is COCc1cc(C(=O)NC2(c3nc4cc(CN5CC(O)(CF)C5)cc(C#N)c4o3)C=CC=C(c3ccccc3C)C2Cl)ncc1CN[C@@H]1C[C@@H]1F.

What is the InChIKey of N-[6-chloro-1-[7-cyano-5-[[3-(fluoromethyl)-3-hydroxyazetidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-4-(methoxymethyl)pyridine-2-carboxamide?

The InChIKey is ONGOIBSSKGHEBH-DFEBELLRSA-N. The full InChI is InChI=1S/C38H37ClF2N6O4/c1-22-6-3-4-7-27(22)28-8-5-9-38(34(28)39,46-35(48)32-12-25(18-50-2)26(16-44-32)15-43-30-13-29(30)41)36-45-31-11-23(10-24(14-42)33(31)51-36)17-47-20-37(49,19-40)21-47/h3-12,16,29-30,34,43,49H,13,15,17-21H2,1-2H3,(H,46,48)/t29-,30+,34?,38?/m0/s1.

What are the key properties of N-[6-chloro-1-[7-cyano-5-[[3-(fluoromethyl)-3-hydroxyazetidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-4-(methoxymethyl)pyridine-2-carboxamide?

N-[6-chloro-1-[7-cyano-5-[[3-(fluoromethyl)-3-hydroxyazetidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-4-(methoxymethyl)pyridine-2-carboxamide has a molecular weight of 715.20 g/mol, XLogP of 5.15, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-chloro-1-[7-cyano-5-[[3-(fluoromethyl)-3-hydroxyazetidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-[[[(1R,2S)-2-fluorocyclopropyl]amino]methyl]-4-(methoxymethyl)pyridine-2-carboxamide is sourced from PubChem (CID 175187334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).