N-(6-benzyl-3-pyridinyl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide

C30H26F2N6O — CID 89451047

About N-(6-benzyl-3-pyridinyl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide

N-(6-benzyl-3-pyridinyl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 89451047) has the molecular formula C30H26F2N6O and a molecular weight of 524.58 g/mol. Its IUPAC name is N-(6-benzyl-3-pyridinyl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: N-(6-benzyl-3-pyridinyl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
• PubChem CID: 89451047
• Molecular Formula: C30H26F2N6O
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.21
• IUPAC Name: N-(6-benzyl-3-pyridinyl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
• SMILES: O=C(Nc1ccc(Cc2ccccc2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)C4)c3)cc12
• InChI: InChI=1S/C30H26F2N6O/c31-30(32)10-11-38(19-30)18-21-12-23(16-33-15-21)22-6-9-27-26(14-22)28(37-36-27)29(39)35-25-8-7-24(34-17-25)13-20-4-2-1-3-5-20/h1-9,12,14-17H,10-11,13,18-19H2,(H,35,39)(H,36,37)
• InChIKey: MIHHKMQXYKUGIU-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(6-benzyl-3-pyridinyl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?

The IUPAC name of N-(6-benzyl-3-pyridinyl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide (CID 89451047) is N-(6-benzyl-3-pyridinyl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide.

What is the SMILES notation for N-(6-benzyl-3-pyridinyl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?

The canonical SMILES for N-(6-benzyl-3-pyridinyl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide is O=C(Nc1ccc(Cc2ccccc2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)C4)c3)cc12.

What is the InChIKey of N-(6-benzyl-3-pyridinyl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?

The InChIKey is MIHHKMQXYKUGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N6O/c31-30(32)10-11-38(19-30)18-21-12-23(16-33-15-21)22-6-9-27-26(14-22)28(37-36-27)29(39)35-25-8-7-24(34-17-25)13-20-4-2-1-3-5-20/h1-9,12,14-17H,10-11,13,18-19H2,(H,35,39)(H,36,37).

What are the key properties of N-(6-benzyl-3-pyridinyl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?

N-(6-benzyl-3-pyridinyl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 524.58 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-benzyl-3-pyridinyl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 89451047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).