N-[3-cyano-4-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1-methylpyrrole-3-carboxamide

C30H30N6O2 — CID 67113155

About N-[3-cyano-4-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1-methylpyrrole-3-carboxamide

N-[3-cyano-4-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1-methylpyrrole-3-carboxamide (PubChem CID 67113155) has the molecular formula C30H30N6O2 and a molecular weight of 506.61 g/mol. Its IUPAC name is N-[3-cyano-4-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1-methylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-cyano-4-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1-methylpyrrole-3-carboxamide
• PubChem CID: 67113155
• Molecular Formula: C30H30N6O2
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.24
• IUPAC Name: N-[3-cyano-4-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1-methylpyrrole-3-carboxamide
• SMILES: Cn1ccc(C(=O)Nc2ccc(Nc3ccc(Nc4ccc(N5CCC(O)CC5)cc4)cc3)c(C#N)c2)c1
• InChI: InChI=1S/C30H30N6O2/c1-35-15-12-21(20-35)30(38)34-26-8-11-29(22(18-26)19-31)33-25-4-2-23(3-5-25)32-24-6-9-27(10-7-24)36-16-13-28(37)14-17-36/h2-12,15,18,20,28,32-33,37H,13-14,16-17H2,1H3,(H,34,38)
• InChIKey: GVILCVCAWYFMOZ-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-[3-cyano-4-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1-methylpyrrole-3-carboxamide?

The IUPAC name of N-[3-cyano-4-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1-methylpyrrole-3-carboxamide (CID 67113155) is N-[3-cyano-4-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1-methylpyrrole-3-carboxamide.

What is the SMILES notation for N-[3-cyano-4-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1-methylpyrrole-3-carboxamide?

The canonical SMILES for N-[3-cyano-4-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1-methylpyrrole-3-carboxamide is Cn1ccc(C(=O)Nc2ccc(Nc3ccc(Nc4ccc(N5CCC(O)CC5)cc4)cc3)c(C#N)c2)c1.

What is the InChIKey of N-[3-cyano-4-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1-methylpyrrole-3-carboxamide?

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

What are the key properties of N-[3-cyano-4-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1-methylpyrrole-3-carboxamide?

N-[3-cyano-4-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1-methylpyrrole-3-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-[3-cyano-4-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1-methylpyrrole-3-carboxamide is sourced from PubChem (CID 67113155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).