4-chloro-N-(4-fluoro-3-methylphenyl)-5-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxamide

C19H21ClFN3O4 — CID 146535496

About 4-chloro-N-(4-fluoro-3-methylphenyl)-5-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxamide

4-chloro-N-(4-fluoro-3-methylphenyl)-5-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxamide (PubChem CID 146535496) has the molecular formula C19H21ClFN3O4 and a molecular weight of 409.85 g/mol. Its IUPAC name is 4-chloro-N-(4-fluoro-3-methylphenyl)-5-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 4-chloro-N-(4-fluoro-3-methylphenyl)-5-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxamide
• PubChem CID: 146535496
• Molecular Formula: C19H21ClFN3O4
• Molecular Weight: 409.85 g/mol
• Exact Mass: 409.12
• IUPAC Name: 4-chloro-N-(4-fluoro-3-methylphenyl)-5-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxamide
• SMILES: Cc1cc(NC(=O)c2c(Cl)c(C(=O)C(=O)N[C@@H](C)CO)n(C)c2C)ccc1F
• InChI: InChI=1S/C19H21ClFN3O4/c1-9-7-12(5-6-13(9)21)23-18(27)14-11(3)24(4)16(15(14)20)17(26)19(28)22-10(2)8-25/h5-7,10,25H,8H2,1-4H3,(H,22,28)(H,23,27)/t10-/m0/s1
• InChIKey: VWJDWPZLYMYMBD-JTQLQIEISA-N
• XLogP: 2.37
• TPSA: 100.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.85
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-fluoro-3-methylphenyl)-5-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxamide?

The IUPAC name of 4-chloro-N-(4-fluoro-3-methylphenyl)-5-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxamide (CID 146535496) is 4-chloro-N-(4-fluoro-3-methylphenyl)-5-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxamide.

What is the SMILES notation for 4-chloro-N-(4-fluoro-3-methylphenyl)-5-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxamide?

The canonical SMILES for 4-chloro-N-(4-fluoro-3-methylphenyl)-5-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxamide is Cc1cc(NC(=O)c2c(Cl)c(C(=O)C(=O)N[C@@H](C)CO)n(C)c2C)ccc1F.

What is the InChIKey of 4-chloro-N-(4-fluoro-3-methylphenyl)-5-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxamide?

The InChIKey is VWJDWPZLYMYMBD-JTQLQIEISA-N. The full InChI is InChI=1S/C19H21ClFN3O4/c1-9-7-12(5-6-13(9)21)23-18(27)14-11(3)24(4)16(15(14)20)17(26)19(28)22-10(2)8-25/h5-7,10,25H,8H2,1-4H3,(H,22,28)(H,23,27)/t10-/m0/s1.

What are the key properties of 4-chloro-N-(4-fluoro-3-methylphenyl)-5-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxamide?

4-chloro-N-(4-fluoro-3-methylphenyl)-5-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxamide has a molecular weight of 409.85 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-(4-fluoro-3-methylphenyl)-5-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 146535496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).