N-[6-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]-3-pyridinyl]-1-methylpyrrole-3-carboxamide

C28H30N6O2 — CID 67113161

About N-[6-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]-3-pyridinyl]-1-methylpyrrole-3-carboxamide

N-[6-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]-3-pyridinyl]-1-methylpyrrole-3-carboxamide (PubChem CID 67113161) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is N-[6-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]-3-pyridinyl]-1-methylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[6-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]-3-pyridinyl]-1-methylpyrrole-3-carboxamide
• PubChem CID: 67113161
• Molecular Formula: C28H30N6O2
• Molecular Weight: 482.59 g/mol
• Exact Mass: 482.24
• IUPAC Name: N-[6-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]-3-pyridinyl]-1-methylpyrrole-3-carboxamide
• SMILES: Cn1ccc(C(=O)Nc2ccc(Nc3ccc(Nc4ccc(N5CCC(O)CC5)cc4)cc3)nc2)c1
• InChI: InChI=1S/C28H30N6O2/c1-33-15-12-20(19-33)28(36)32-24-8-11-27(29-18-24)31-23-4-2-21(3-5-23)30-22-6-9-25(10-7-22)34-16-13-26(35)14-17-34/h2-12,15,18-19,26,30,35H,13-14,16-17H2,1H3,(H,29,31)(H,32,36)
• InChIKey: XLRPYSOCKCZGPD-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 94.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.59
LogP ≤ 5	5.12
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-[6-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]-3-pyridinyl]-1-methylpyrrole-3-carboxamide?

The IUPAC name of N-[6-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]-3-pyridinyl]-1-methylpyrrole-3-carboxamide (CID 67113161) is N-[6-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]-3-pyridinyl]-1-methylpyrrole-3-carboxamide.

What is the SMILES notation for N-[6-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]-3-pyridinyl]-1-methylpyrrole-3-carboxamide?

The canonical SMILES for N-[6-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]-3-pyridinyl]-1-methylpyrrole-3-carboxamide is Cn1ccc(C(=O)Nc2ccc(Nc3ccc(Nc4ccc(N5CCC(O)CC5)cc4)cc3)nc2)c1.

What is the InChIKey of N-[6-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]-3-pyridinyl]-1-methylpyrrole-3-carboxamide?

The InChIKey is XLRPYSOCKCZGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-33-15-12-20(19-33)28(36)32-24-8-11-27(29-18-24)31-23-4-2-21(3-5-23)30-22-6-9-25(10-7-22)34-16-13-26(35)14-17-34/h2-12,15,18-19,26,30,35H,13-14,16-17H2,1H3,(H,29,31)(H,32,36).

What are the key properties of N-[6-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]-3-pyridinyl]-1-methylpyrrole-3-carboxamide?

N-[6-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]-3-pyridinyl]-1-methylpyrrole-3-carboxamide has a molecular weight of 482.59 g/mol, XLogP of 5.12, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]-3-pyridinyl]-1-methylpyrrole-3-carboxamide is sourced from PubChem (CID 67113161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).