5-[2-[[(3S,4R)-3,4-dihydroxy-1-methylcyclohexyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide

About 5-[2-[[(3S,4R)-3,4-dihydroxy-1-methylcyclohexyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide

5-[2-[[(3S,4R)-3,4-dihydroxy-1-methylcyclohexyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide (PubChem CID 146450427) has the molecular formula C24H30FN3O5 and a molecular weight of 459.52 g/mol. Its IUPAC name is 5-[2-[[(3S,4R)-3,4-dihydroxy-1-methylcyclohexyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name	5-[2-[[(3S,4R)-3,4-dihydroxy-1-methylcyclohexyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
PubChem CID	146450427
Molecular Formula	C24H30FN3O5
Molecular Weight	459.52 g/mol
Exact Mass	459.22
IUPAC Name	5-[2-[[(3S,4R)-3,4-dihydroxy-1-methylcyclohexyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
SMILES	Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C)CC[C@@H](O)[C@@H](O)C3)n(C)c2C)ccc1F
InChI	InChI=1S/C24H30FN3O5/c1-12-10-15(6-7-16(12)25)26-22(32)19-13(2)20(28(5)14(19)3)21(31)23(33)27-24(4)9-8-17(29)18(30)11-24/h6-7,10,17-18,29-30H,8-9,11H2,1-5H3,(H,26,32)(H,27,33)/t17-,18+,24?/m1/s1
InChIKey	PHHDDRRBWXGVIV-IHHKOXMGSA-N
XLogP	2.31
TPSA	120.66 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.52
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(3S,4R)-3,4-dihydroxy-1-methylcyclohexyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide?

The IUPAC name of 5-[2-[[(3S,4R)-3,4-dihydroxy-1-methylcyclohexyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide (CID 146450427) is 5-[2-[[(3S,4R)-3,4-dihydroxy-1-methylcyclohexyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide.

What is the SMILES notation for 5-[2-[[(3S,4R)-3,4-dihydroxy-1-methylcyclohexyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide?

The canonical SMILES for 5-[2-[[(3S,4R)-3,4-dihydroxy-1-methylcyclohexyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide is Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C)CC[C@@H](O)[C@@H](O)C3)n(C)c2C)ccc1F.

What is the InChIKey of 5-[2-[[(3S,4R)-3,4-dihydroxy-1-methylcyclohexyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide?

The InChIKey is PHHDDRRBWXGVIV-IHHKOXMGSA-N. The full InChI is InChI=1S/C24H30FN3O5/c1-12-10-15(6-7-16(12)25)26-22(32)19-13(2)20(28(5)14(19)3)21(31)23(33)27-24(4)9-8-17(29)18(30)11-24/h6-7,10,17-18,29-30H,8-9,11H2,1-5H3,(H,26,32)(H,27,33)/t17-,18+,24?/m1/s1.

What are the key properties of 5-[2-[[(3S,4R)-3,4-dihydroxy-1-methylcyclohexyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide?

5-[2-[[(3S,4R)-3,4-dihydroxy-1-methylcyclohexyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide has a molecular weight of 459.52 g/mol, XLogP of 2.31, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[(3S,4R)-3,4-dihydroxy-1-methylcyclohexyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide is sourced from PubChem (CID 146450427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).