N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide

C26H27F3N6O2 — CID 162764709

About N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide

N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide (PubChem CID 162764709) has the molecular formula C26H27F3N6O2 and a molecular weight of 512.54 g/mol. Its IUPAC name is N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide
• PubChem CID: 162764709
• Molecular Formula: C26H27F3N6O2
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.21
• IUPAC Name: N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide
• SMILES: Cc1ccc(NC(=O)N2CC=C(C(F)(F)F)C2)cc1-c1cc(-c2cnn(C)c2)nc(N2CCOCC2)c1
• InChI: InChI=1S/C26H27F3N6O2/c1-17-3-4-21(31-25(36)35-6-5-20(16-35)26(27,28)29)13-22(17)18-11-23(19-14-30-33(2)15-19)32-24(12-18)34-7-9-37-10-8-34/h3-5,11-15H,6-10,16H2,1-2H3,(H,31,36)
• InChIKey: BMLSAKCFVYQKLC-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide?

The IUPAC name of N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide (CID 162764709) is N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide.

What is the SMILES notation for N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide?

The canonical SMILES for N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide is Cc1ccc(NC(=O)N2CC=C(C(F)(F)F)C2)cc1-c1cc(-c2cnn(C)c2)nc(N2CCOCC2)c1.

What is the InChIKey of N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide?

The InChIKey is BMLSAKCFVYQKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O2/c1-17-3-4-21(31-25(36)35-6-5-20(16-35)26(27,28)29)13-22(17)18-11-23(19-14-30-33(2)15-19)32-24(12-18)34-7-9-37-10-8-34/h3-5,11-15H,6-10,16H2,1-2H3,(H,31,36).

What are the key properties of N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide?

N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide has a molecular weight of 512.54 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide is sourced from PubChem (CID 162764709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).