N-[6-chloro-1-[7-cyano-5-[[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-(hydroxymethyl)-4-(methoxymethyl)pyridine-2-carboxamide

C37H37ClFN5O5 — CID 175189790

About N-[6-chloro-1-[7-cyano-5-[[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-(hydroxymethyl)-4-(methoxymethyl)pyridine-2-carboxamide

N-[6-chloro-1-[7-cyano-5-[[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-(hydroxymethyl)-4-(methoxymethyl)pyridine-2-carboxamide (PubChem CID 175189790) has the molecular formula C37H37ClFN5O5 and a molecular weight of 686.18 g/mol. Its IUPAC name is N-[6-chloro-1-[7-cyano-5-[[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-(hydroxymethyl)-4-(methoxymethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-chloro-1-[7-cyano-5-[[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-(hydroxymethyl)-4-(methoxymethyl)pyridine-2-carboxamide
• PubChem CID: 175189790
• Molecular Formula: C37H37ClFN5O5
• Molecular Weight: 686.18 g/mol
• Exact Mass: 685.25
• IUPAC Name: N-[6-chloro-1-[7-cyano-5-[[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-(hydroxymethyl)-4-(methoxymethyl)pyridine-2-carboxamide
• SMILES: COCc1cc(C(=O)NC2(c3nc4cc(CN5CCC(F)(CO)CC5)cc(C#N)c4o3)C=CC=C(c3ccccc3C)C2Cl)ncc1CO
• InChI: InChI=1S/C37H37ClFN5O5/c1-23-6-3-4-7-28(23)29-8-5-9-37(33(29)38,43-34(47)31-16-26(21-48-2)27(20-45)18-41-31)35-42-30-15-24(14-25(17-40)32(30)49-35)19-44-12-10-36(39,22-46)11-13-44/h3-9,14-16,18,33,45-46H,10-13,19-22H2,1-2H3,(H,43,47)
• InChIKey: UTUOAYZHSQMHQE-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 144.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.18
LogP ≤ 5	5.22
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-[[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-(hydroxymethyl)-4-(methoxymethyl)pyridine-2-carboxamide?

The IUPAC name of N-[6-chloro-1-[7-cyano-5-[[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-(hydroxymethyl)-4-(methoxymethyl)pyridine-2-carboxamide (CID 175189790) is N-[6-chloro-1-[7-cyano-5-[[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-(hydroxymethyl)-4-(methoxymethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[6-chloro-1-[7-cyano-5-[[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-(hydroxymethyl)-4-(methoxymethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[6-chloro-1-[7-cyano-5-[[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-(hydroxymethyl)-4-(methoxymethyl)pyridine-2-carboxamide is COCc1cc(C(=O)NC2(c3nc4cc(CN5CCC(F)(CO)CC5)cc(C#N)c4o3)C=CC=C(c3ccccc3C)C2Cl)ncc1CO.

What is the InChIKey of N-[6-chloro-1-[7-cyano-5-[[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-(hydroxymethyl)-4-(methoxymethyl)pyridine-2-carboxamide?

The InChIKey is UTUOAYZHSQMHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37ClFN5O5/c1-23-6-3-4-7-28(23)29-8-5-9-37(33(29)38,43-34(47)31-16-26(21-48-2)27(20-45)18-41-31)35-42-30-15-24(14-25(17-40)32(30)49-35)19-44-12-10-36(39,22-46)11-13-44/h3-9,14-16,18,33,45-46H,10-13,19-22H2,1-2H3,(H,43,47).

What are the key properties of N-[6-chloro-1-[7-cyano-5-[[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-(hydroxymethyl)-4-(methoxymethyl)pyridine-2-carboxamide?

N-[6-chloro-1-[7-cyano-5-[[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-(hydroxymethyl)-4-(methoxymethyl)pyridine-2-carboxamide has a molecular weight of 686.18 g/mol, XLogP of 5.22, 10 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-[[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-5-(hydroxymethyl)-4-(methoxymethyl)pyridine-2-carboxamide is sourced from PubChem (CID 175189790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).