5-[(3E,5E)-6-amino-5-pyrrolidin-1-ylhexa-3,5-dien-3-yl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide

C27H31F2N7O — CID 162612778

About 5-[(3E,5E)-6-amino-5-pyrrolidin-1-ylhexa-3,5-dien-3-yl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide

5-[(3E,5E)-6-amino-5-pyrrolidin-1-ylhexa-3,5-dien-3-yl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 162612778) has the molecular formula C27H31F2N7O and a molecular weight of 507.59 g/mol. Its IUPAC name is 5-[(3E,5E)-6-amino-5-pyrrolidin-1-ylhexa-3,5-dien-3-yl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(3E,5E)-6-amino-5-pyrrolidin-1-ylhexa-3,5-dien-3-yl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide
• PubChem CID: 162612778
• Molecular Formula: C27H31F2N7O
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.26
• IUPAC Name: 5-[(3E,5E)-6-amino-5-pyrrolidin-1-ylhexa-3,5-dien-3-yl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide
• SMILES: CC/C(=C\C(=C/N)N1CCCC1)c1ccc2[nH]nc(C(=O)Nc3ccc(N4CCC(F)(F)C4)nc3)c2c1
• InChI: InChI=1S/C27H31F2N7O/c1-2-18(13-21(15-30)35-10-3-4-11-35)19-5-7-23-22(14-19)25(34-33-23)26(37)32-20-6-8-24(31-16-20)36-12-9-27(28,29)17-36/h5-8,13-16H,2-4,9-12,17,30H2,1H3,(H,32,37)(H,33,34)/b18-13+,21-15+
• InChIKey: NEUBSERTQJSFDD-HAXZNQDPSA-N
• XLogP: 4.74
• TPSA: 103.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3E,5E)-6-amino-5-pyrrolidin-1-ylhexa-3,5-dien-3-yl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide?

The IUPAC name of 5-[(3E,5E)-6-amino-5-pyrrolidin-1-ylhexa-3,5-dien-3-yl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide (CID 162612778) is 5-[(3E,5E)-6-amino-5-pyrrolidin-1-ylhexa-3,5-dien-3-yl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide.

What is the SMILES notation for 5-[(3E,5E)-6-amino-5-pyrrolidin-1-ylhexa-3,5-dien-3-yl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide?

The canonical SMILES for 5-[(3E,5E)-6-amino-5-pyrrolidin-1-ylhexa-3,5-dien-3-yl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide is CC/C(=C\C(=C/N)N1CCCC1)c1ccc2[nH]nc(C(=O)Nc3ccc(N4CCC(F)(F)C4)nc3)c2c1.

What is the InChIKey of 5-[(3E,5E)-6-amino-5-pyrrolidin-1-ylhexa-3,5-dien-3-yl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide?

The InChIKey is NEUBSERTQJSFDD-HAXZNQDPSA-N. The full InChI is InChI=1S/C27H31F2N7O/c1-2-18(13-21(15-30)35-10-3-4-11-35)19-5-7-23-22(14-19)25(34-33-23)26(37)32-20-6-8-24(31-16-20)36-12-9-27(28,29)17-36/h5-8,13-16H,2-4,9-12,17,30H2,1H3,(H,32,37)(H,33,34)/b18-13+,21-15+.

What are the key properties of 5-[(3E,5E)-6-amino-5-pyrrolidin-1-ylhexa-3,5-dien-3-yl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide?

5-[(3E,5E)-6-amino-5-pyrrolidin-1-ylhexa-3,5-dien-3-yl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 507.59 g/mol, XLogP of 4.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3E,5E)-6-amino-5-pyrrolidin-1-ylhexa-3,5-dien-3-yl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 162612778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).