4-[3-[3-cyclohexyl-5-(4,7-difluoro-3-methyl-1-benzothiophen-2-yl)-5-oxopentyl]-4-methoxyphenyl]-N,N-dimethylpyridine-2-carboxamide

C35H38F2N2O3S — CID 143669775

About 4-[3-[3-cyclohexyl-5-(4,7-difluoro-3-methyl-1-benzothiophen-2-yl)-5-oxopentyl]-4-methoxyphenyl]-N,N-dimethylpyridine-2-carboxamide

4-[3-[3-cyclohexyl-5-(4,7-difluoro-3-methyl-1-benzothiophen-2-yl)-5-oxopentyl]-4-methoxyphenyl]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 143669775) has the molecular formula C35H38F2N2O3S and a molecular weight of 604.76 g/mol. Its IUPAC name is 4-[3-[3-cyclohexyl-5-(4,7-difluoro-3-methyl-1-benzothiophen-2-yl)-5-oxopentyl]-4-methoxyphenyl]-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[3-cyclohexyl-5-(4,7-difluoro-3-methyl-1-benzothiophen-2-yl)-5-oxopentyl]-4-methoxyphenyl]-N,N-dimethylpyridine-2-carboxamide
• PubChem CID: 143669775
• Molecular Formula: C35H38F2N2O3S
• Molecular Weight: 604.76 g/mol
• Exact Mass: 604.26
• IUPAC Name: 4-[3-[3-cyclohexyl-5-(4,7-difluoro-3-methyl-1-benzothiophen-2-yl)-5-oxopentyl]-4-methoxyphenyl]-N,N-dimethylpyridine-2-carboxamide
• SMILES: COc1ccc(-c2ccnc(C(=O)N(C)C)c2)cc1CCC(CC(=O)c1sc2c(F)ccc(F)c2c1C)C1CCCCC1
• InChI: InChI=1S/C35H38F2N2O3S/c1-21-32-27(36)13-14-28(37)34(32)43-33(21)30(40)20-24(22-8-6-5-7-9-22)10-11-26-18-23(12-15-31(26)42-4)25-16-17-38-29(19-25)35(41)39(2)3/h12-19,22,24H,5-11,20H2,1-4H3
• InChIKey: PKCJNJLTOQHYKB-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 59.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.76
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-cyclohexyl-5-(4,7-difluoro-3-methyl-1-benzothiophen-2-yl)-5-oxopentyl]-4-methoxyphenyl]-N,N-dimethylpyridine-2-carboxamide?

The IUPAC name of 4-[3-[3-cyclohexyl-5-(4,7-difluoro-3-methyl-1-benzothiophen-2-yl)-5-oxopentyl]-4-methoxyphenyl]-N,N-dimethylpyridine-2-carboxamide (CID 143669775) is 4-[3-[3-cyclohexyl-5-(4,7-difluoro-3-methyl-1-benzothiophen-2-yl)-5-oxopentyl]-4-methoxyphenyl]-N,N-dimethylpyridine-2-carboxamide.

What is the SMILES notation for 4-[3-[3-cyclohexyl-5-(4,7-difluoro-3-methyl-1-benzothiophen-2-yl)-5-oxopentyl]-4-methoxyphenyl]-N,N-dimethylpyridine-2-carboxamide?

The canonical SMILES for 4-[3-[3-cyclohexyl-5-(4,7-difluoro-3-methyl-1-benzothiophen-2-yl)-5-oxopentyl]-4-methoxyphenyl]-N,N-dimethylpyridine-2-carboxamide is COc1ccc(-c2ccnc(C(=O)N(C)C)c2)cc1CCC(CC(=O)c1sc2c(F)ccc(F)c2c1C)C1CCCCC1.

What is the InChIKey of 4-[3-[3-cyclohexyl-5-(4,7-difluoro-3-methyl-1-benzothiophen-2-yl)-5-oxopentyl]-4-methoxyphenyl]-N,N-dimethylpyridine-2-carboxamide?

The InChIKey is PKCJNJLTOQHYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F2N2O3S/c1-21-32-27(36)13-14-28(37)34(32)43-33(21)30(40)20-24(22-8-6-5-7-9-22)10-11-26-18-23(12-15-31(26)42-4)25-16-17-38-29(19-25)35(41)39(2)3/h12-19,22,24H,5-11,20H2,1-4H3.

What are the key properties of 4-[3-[3-cyclohexyl-5-(4,7-difluoro-3-methyl-1-benzothiophen-2-yl)-5-oxopentyl]-4-methoxyphenyl]-N,N-dimethylpyridine-2-carboxamide?

4-[3-[3-cyclohexyl-5-(4,7-difluoro-3-methyl-1-benzothiophen-2-yl)-5-oxopentyl]-4-methoxyphenyl]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 604.76 g/mol, XLogP of 8.66, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-cyclohexyl-5-(4,7-difluoro-3-methyl-1-benzothiophen-2-yl)-5-oxopentyl]-4-methoxyphenyl]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 143669775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).