N-[4-[2-cyano-4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1-methylpyrrole-2-carboxamide

C30H30N6O2 — CID 67113193

About N-[4-[2-cyano-4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1-methylpyrrole-2-carboxamide

N-[4-[2-cyano-4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1-methylpyrrole-2-carboxamide (PubChem CID 67113193) has the molecular formula C30H30N6O2 and a molecular weight of 506.61 g/mol. Its IUPAC name is N-[4-[2-cyano-4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-cyano-4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1-methylpyrrole-2-carboxamide
• PubChem CID: 67113193
• Molecular Formula: C30H30N6O2
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.24
• IUPAC Name: N-[4-[2-cyano-4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1-methylpyrrole-2-carboxamide
• SMILES: Cn1cccc1C(=O)Nc1ccc(Nc2ccc(Nc3ccc(N4CCC(O)CC4)cc3)cc2C#N)cc1
• InChI: InChI=1S/C30H30N6O2/c1-35-16-2-3-29(35)30(38)34-24-6-4-23(5-7-24)33-28-13-10-25(19-21(28)20-31)32-22-8-11-26(12-9-22)36-17-14-27(37)15-18-36/h2-13,16,19,27,32-33,37H,14-15,17-18H2,1H3,(H,34,38)
• InChIKey: KFMMMUSCEVQAOJ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 105.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-cyano-4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1-methylpyrrole-2-carboxamide?

The IUPAC name of N-[4-[2-cyano-4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1-methylpyrrole-2-carboxamide (CID 67113193) is N-[4-[2-cyano-4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1-methylpyrrole-2-carboxamide.

What is the SMILES notation for N-[4-[2-cyano-4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1-methylpyrrole-2-carboxamide?

The canonical SMILES for N-[4-[2-cyano-4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1-methylpyrrole-2-carboxamide is Cn1cccc1C(=O)Nc1ccc(Nc2ccc(Nc3ccc(N4CCC(O)CC4)cc3)cc2C#N)cc1.

What is the InChIKey of N-[4-[2-cyano-4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1-methylpyrrole-2-carboxamide?

The InChIKey is KFMMMUSCEVQAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O2/c1-35-16-2-3-29(35)30(38)34-24-6-4-23(5-7-24)33-28-13-10-25(19-21(28)20-31)32-22-8-11-26(12-9-22)36-17-14-27(37)15-18-36/h2-13,16,19,27,32-33,37H,14-15,17-18H2,1H3,(H,34,38).

What are the key properties of N-[4-[2-cyano-4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1-methylpyrrole-2-carboxamide?

N-[4-[2-cyano-4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 506.61 g/mol, XLogP of 5.60, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-cyano-4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 67113193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).