N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[4-methyl-1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide

C27H31FN6O4 — CID 146450279

About N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[4-methyl-1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide

N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[4-methyl-1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide (PubChem CID 146450279) has the molecular formula C27H31FN6O4 and a molecular weight of 522.58 g/mol. Its IUPAC name is N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[4-methyl-1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[4-methyl-1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide
• PubChem CID: 146450279
• Molecular Formula: C27H31FN6O4
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.24
• IUPAC Name: N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[4-methyl-1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide
• SMILES: Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C)CCN(C(=O)c4cn[nH]c4)CC3)n(C)c2C)ccc1F
• InChI: InChI=1S/C27H31FN6O4/c1-15-12-19(6-7-20(15)28)31-24(36)21-16(2)22(33(5)17(21)3)23(35)25(37)32-27(4)8-10-34(11-9-27)26(38)18-13-29-30-14-18/h6-7,12-14H,8-11H2,1-5H3,(H,29,30)(H,31,36)(H,32,37)
• InChIKey: WQSQVDOIUUNVEH-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 129.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.58
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[4-methyl-1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide?

The IUPAC name of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[4-methyl-1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide (CID 146450279) is N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[4-methyl-1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide.

What is the SMILES notation for N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[4-methyl-1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide?

The canonical SMILES for N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[4-methyl-1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide is Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(C)CCN(C(=O)c4cn[nH]c4)CC3)n(C)c2C)ccc1F.

What is the InChIKey of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[4-methyl-1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide?

The InChIKey is WQSQVDOIUUNVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O4/c1-15-12-19(6-7-20(15)28)31-24(36)21-16(2)22(33(5)17(21)3)23(35)25(37)32-27(4)8-10-34(11-9-27)26(38)18-13-29-30-14-18/h6-7,12-14H,8-11H2,1-5H3,(H,29,30)(H,31,36)(H,32,37).

What are the key properties of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[4-methyl-1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide?

N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[4-methyl-1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide has a molecular weight of 522.58 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[4-methyl-1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide is sourced from PubChem (CID 146450279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).