N-[4-[2-cyano-4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1H-pyrrole-3-carboxamide

C29H28N6O2 — CID 67113334

About N-[4-[2-cyano-4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1H-pyrrole-3-carboxamide

N-[4-[2-cyano-4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1H-pyrrole-3-carboxamide (PubChem CID 67113334) has the molecular formula C29H28N6O2 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-[4-[2-cyano-4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-cyano-4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1H-pyrrole-3-carboxamide
• PubChem CID: 67113334
• Molecular Formula: C29H28N6O2
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.23
• IUPAC Name: N-[4-[2-cyano-4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1H-pyrrole-3-carboxamide
• SMILES: N#Cc1cc(Nc2ccc(N3CCC(O)CC3)cc2)ccc1Nc1ccc(NC(=O)c2cc[nH]c2)cc1
• InChI: InChI=1S/C29H28N6O2/c30-18-21-17-25(32-22-5-8-26(9-6-22)35-15-12-27(36)13-16-35)7-10-28(21)33-23-1-3-24(4-2-23)34-29(37)20-11-14-31-19-20/h1-11,14,17,19,27,31-33,36H,12-13,15-16H2,(H,34,37)
• InChIKey: WSIMTMHLRJPSLP-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 116.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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]-1H-pyrrole-3-carboxamide?

The IUPAC name of N-[4-[2-cyano-4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1H-pyrrole-3-carboxamide (CID 67113334) is N-[4-[2-cyano-4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1H-pyrrole-3-carboxamide.

What is the SMILES notation for N-[4-[2-cyano-4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1H-pyrrole-3-carboxamide?

The canonical SMILES for N-[4-[2-cyano-4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1H-pyrrole-3-carboxamide is N#Cc1cc(Nc2ccc(N3CCC(O)CC3)cc2)ccc1Nc1ccc(NC(=O)c2cc[nH]c2)cc1.

What is the InChIKey of N-[4-[2-cyano-4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1H-pyrrole-3-carboxamide?

The InChIKey is WSIMTMHLRJPSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2/c30-18-21-17-25(32-22-5-8-26(9-6-22)35-15-12-27(36)13-16-35)7-10-28(21)33-23-1-3-24(4-2-23)34-29(37)20-11-14-31-19-20/h1-11,14,17,19,27,31-33,36H,12-13,15-16H2,(H,34,37).

What are the key properties of N-[4-[2-cyano-4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1H-pyrrole-3-carboxamide?

N-[4-[2-cyano-4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1H-pyrrole-3-carboxamide has a molecular weight of 492.58 g/mol, XLogP of 5.59, 7 rotatable bonds, 5 hydrogen bond donors, and 6 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]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 67113334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).