5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-4,7-dihydro-1H-indazole-3-carboxamide

C29H33F2N7O2 — CID 123954820

About 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-4,7-dihydro-1H-indazole-3-carboxamide

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-4,7-dihydro-1H-indazole-3-carboxamide (PubChem CID 123954820) has the molecular formula C29H33F2N7O2 and a molecular weight of 549.63 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-4,7-dihydro-1H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-4,7-dihydro-1H-indazole-3-carboxamide
• PubChem CID: 123954820
• Molecular Formula: C29H33F2N7O2
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.27
• IUPAC Name: 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-4,7-dihydro-1H-indazole-3-carboxamide
• SMILES: CCC(CC)NC(=O)c1ccc(NC(=O)c2n[nH]c3c2CC(c2cncc(CN4CCC(F)(F)C4)c2)=CC3)cn1
• InChI: InChI=1S/C29H33F2N7O2/c1-3-21(4-2)34-27(39)25-8-6-22(15-33-25)35-28(40)26-23-12-19(5-7-24(23)36-37-26)20-11-18(13-32-14-20)16-38-10-9-29(30,31)17-38/h5-6,8,11,13-15,21H,3-4,7,9-10,12,16-17H2,1-2H3,(H,34,39)(H,35,40)(H,36,37)
• InChIKey: SXMVNMBKMFBTSE-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 115.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-4,7-dihydro-1H-indazole-3-carboxamide?

The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-4,7-dihydro-1H-indazole-3-carboxamide (CID 123954820) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-4,7-dihydro-1H-indazole-3-carboxamide.

What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-4,7-dihydro-1H-indazole-3-carboxamide?

The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-4,7-dihydro-1H-indazole-3-carboxamide is CCC(CC)NC(=O)c1ccc(NC(=O)c2n[nH]c3c2CC(c2cncc(CN4CCC(F)(F)C4)c2)=CC3)cn1.

What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-4,7-dihydro-1H-indazole-3-carboxamide?

The InChIKey is SXMVNMBKMFBTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N7O2/c1-3-21(4-2)34-27(39)25-8-6-22(15-33-25)35-28(40)26-23-12-19(5-7-24(23)36-37-26)20-11-18(13-32-14-20)16-38-10-9-29(30,31)17-38/h5-6,8,11,13-15,21H,3-4,7,9-10,12,16-17H2,1-2H3,(H,34,39)(H,35,40)(H,36,37).

What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-4,7-dihydro-1H-indazole-3-carboxamide?

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-4,7-dihydro-1H-indazole-3-carboxamide has a molecular weight of 549.63 g/mol, XLogP of 4.39, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-4,7-dihydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 123954820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).