5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[(2E,4Z)-6-(2-fluorophenyl)-7-methylnona-2,4,6-trien-3-yl]-1H-indazole-3-carboxamide

C34H34F3N5O — CID 144555188

About 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[(2E,4Z)-6-(2-fluorophenyl)-7-methylnona-2,4,6-trien-3-yl]-1H-indazole-3-carboxamide

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[(2E,4Z)-6-(2-fluorophenyl)-7-methylnona-2,4,6-trien-3-yl]-1H-indazole-3-carboxamide (PubChem CID 144555188) has the molecular formula C34H34F3N5O and a molecular weight of 585.67 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[(2E,4Z)-6-(2-fluorophenyl)-7-methylnona-2,4,6-trien-3-yl]-1H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[(2E,4Z)-6-(2-fluorophenyl)-7-methylnona-2,4,6-trien-3-yl]-1H-indazole-3-carboxamide
• PubChem CID: 144555188
• Molecular Formula: C34H34F3N5O
• Molecular Weight: 585.67 g/mol
• Exact Mass: 585.27
• IUPAC Name: 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[(2E,4Z)-6-(2-fluorophenyl)-7-methylnona-2,4,6-trien-3-yl]-1H-indazole-3-carboxamide
• SMILES: C/C=C(\C=C/C(=C(C)CC)c1ccccc1F)NC(=O)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)C4)c3)cc12
• InChI: InChI=1S/C34H34F3N5O/c1-4-22(3)27(28-8-6-7-9-30(28)35)12-11-26(5-2)39-33(43)32-29-17-24(10-13-31(29)40-41-32)25-16-23(18-38-19-25)20-42-15-14-34(36,37)21-42/h5-13,16-19H,4,14-15,20-21H2,1-3H3,(H,39,43)(H,40,41)/b12-11-,26-5+,27-22?
• InChIKey: KQHHNRRZLVNYIQ-HPNPERCASA-N
• XLogP: 7.68
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.67
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[(2E,4Z)-6-(2-fluorophenyl)-7-methylnona-2,4,6-trien-3-yl]-1H-indazole-3-carboxamide?

The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[(2E,4Z)-6-(2-fluorophenyl)-7-methylnona-2,4,6-trien-3-yl]-1H-indazole-3-carboxamide (CID 144555188) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[(2E,4Z)-6-(2-fluorophenyl)-7-methylnona-2,4,6-trien-3-yl]-1H-indazole-3-carboxamide.

What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[(2E,4Z)-6-(2-fluorophenyl)-7-methylnona-2,4,6-trien-3-yl]-1H-indazole-3-carboxamide?

The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[(2E,4Z)-6-(2-fluorophenyl)-7-methylnona-2,4,6-trien-3-yl]-1H-indazole-3-carboxamide is C/C=C(\C=C/C(=C(C)CC)c1ccccc1F)NC(=O)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)C4)c3)cc12.

What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[(2E,4Z)-6-(2-fluorophenyl)-7-methylnona-2,4,6-trien-3-yl]-1H-indazole-3-carboxamide?

The InChIKey is KQHHNRRZLVNYIQ-HPNPERCASA-N. The full InChI is InChI=1S/C34H34F3N5O/c1-4-22(3)27(28-8-6-7-9-30(28)35)12-11-26(5-2)39-33(43)32-29-17-24(10-13-31(29)40-41-32)25-16-23(18-38-19-25)20-42-15-14-34(36,37)21-42/h5-13,16-19H,4,14-15,20-21H2,1-3H3,(H,39,43)(H,40,41)/b12-11-,26-5+,27-22?.

What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[(2E,4Z)-6-(2-fluorophenyl)-7-methylnona-2,4,6-trien-3-yl]-1H-indazole-3-carboxamide?

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[(2E,4Z)-6-(2-fluorophenyl)-7-methylnona-2,4,6-trien-3-yl]-1H-indazole-3-carboxamide has a molecular weight of 585.67 g/mol, XLogP of 7.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[(2E,4Z)-6-(2-fluorophenyl)-7-methylnona-2,4,6-trien-3-yl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 144555188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).