N-[4-tert-butyl-3-[(E)-4-pyrrolidin-1-ylbut-1-enyl]phenyl]-2-(1H-indazol-6-ylamino)pyridine-3-carboxamide

C31H36N6O — CID 10142191

About N-[4-tert-butyl-3-[(E)-4-pyrrolidin-1-ylbut-1-enyl]phenyl]-2-(1H-indazol-6-ylamino)pyridine-3-carboxamide

N-[4-tert-butyl-3-[(E)-4-pyrrolidin-1-ylbut-1-enyl]phenyl]-2-(1H-indazol-6-ylamino)pyridine-3-carboxamide (PubChem CID 10142191) has the molecular formula C31H36N6O and a molecular weight of 508.67 g/mol. Its IUPAC name is N-[4-tert-butyl-3-[(E)-4-pyrrolidin-1-ylbut-1-enyl]phenyl]-2-(1H-indazol-6-ylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-tert-butyl-3-[(E)-4-pyrrolidin-1-ylbut-1-enyl]phenyl]-2-(1H-indazol-6-ylamino)pyridine-3-carboxamide
• PubChem CID: 10142191
• Molecular Formula: C31H36N6O
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.30
• IUPAC Name: N-[4-tert-butyl-3-[(E)-4-pyrrolidin-1-ylbut-1-enyl]phenyl]-2-(1H-indazol-6-ylamino)pyridine-3-carboxamide
• SMILES: CC(C)(C)c1ccc(NC(=O)c2cccnc2Nc2ccc3cn[nH]c3c2)cc1/C=C/CCN1CCCC1
• InChI: InChI=1S/C31H36N6O/c1-31(2,3)27-14-13-24(19-22(27)9-4-5-16-37-17-6-7-18-37)35-30(38)26-10-8-15-32-29(26)34-25-12-11-23-21-33-36-28(23)20-25/h4,8-15,19-21H,5-7,16-18H2,1-3H3,(H,32,34)(H,33,36)(H,35,38)/b9-4+
• InChIKey: YVVUIPFZEDHHDI-RUDMXATFSA-N
• XLogP: 6.75
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-tert-butyl-3-[(E)-4-pyrrolidin-1-ylbut-1-enyl]phenyl]-2-(1H-indazol-6-ylamino)pyridine-3-carboxamide?

The IUPAC name of N-[4-tert-butyl-3-[(E)-4-pyrrolidin-1-ylbut-1-enyl]phenyl]-2-(1H-indazol-6-ylamino)pyridine-3-carboxamide (CID 10142191) is N-[4-tert-butyl-3-[(E)-4-pyrrolidin-1-ylbut-1-enyl]phenyl]-2-(1H-indazol-6-ylamino)pyridine-3-carboxamide.

What is the SMILES notation for N-[4-tert-butyl-3-[(E)-4-pyrrolidin-1-ylbut-1-enyl]phenyl]-2-(1H-indazol-6-ylamino)pyridine-3-carboxamide?

The canonical SMILES for N-[4-tert-butyl-3-[(E)-4-pyrrolidin-1-ylbut-1-enyl]phenyl]-2-(1H-indazol-6-ylamino)pyridine-3-carboxamide is CC(C)(C)c1ccc(NC(=O)c2cccnc2Nc2ccc3cn[nH]c3c2)cc1/C=C/CCN1CCCC1.

What is the InChIKey of N-[4-tert-butyl-3-[(E)-4-pyrrolidin-1-ylbut-1-enyl]phenyl]-2-(1H-indazol-6-ylamino)pyridine-3-carboxamide?

The InChIKey is YVVUIPFZEDHHDI-RUDMXATFSA-N. The full InChI is InChI=1S/C31H36N6O/c1-31(2,3)27-14-13-24(19-22(27)9-4-5-16-37-17-6-7-18-37)35-30(38)26-10-8-15-32-29(26)34-25-12-11-23-21-33-36-28(23)20-25/h4,8-15,19-21H,5-7,16-18H2,1-3H3,(H,32,34)(H,33,36)(H,35,38)/b9-4+.

What are the key properties of N-[4-tert-butyl-3-[(E)-4-pyrrolidin-1-ylbut-1-enyl]phenyl]-2-(1H-indazol-6-ylamino)pyridine-3-carboxamide?

N-[4-tert-butyl-3-[(E)-4-pyrrolidin-1-ylbut-1-enyl]phenyl]-2-(1H-indazol-6-ylamino)pyridine-3-carboxamide has a molecular weight of 508.67 g/mol, XLogP of 6.75, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-tert-butyl-3-[(E)-4-pyrrolidin-1-ylbut-1-enyl]phenyl]-2-(1H-indazol-6-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 10142191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).