5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide

C28H27F4N7O — CID 89450932

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

5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 89450932) has the molecular formula C28H27F4N7O and a molecular weight of 553.56 g/mol. Its IUPAC name is 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide
• PubChem CID: 89450932
• Molecular Formula: C28H27F4N7O
• Molecular Weight: 553.56 g/mol
• Exact Mass: 553.22
• IUPAC Name: 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide
• SMILES: O=C(Nc1ccc(N2CCC(F)(F)C2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)CC4)c3)cc12
• InChI: InChI=1S/C28H27F4N7O/c29-27(30)5-8-38(9-6-27)16-18-11-20(14-33-13-18)19-1-3-23-22(12-19)25(37-36-23)26(40)35-21-2-4-24(34-15-21)39-10-7-28(31,32)17-39/h1-4,11-15H,5-10,16-17H2,(H,35,40)(H,36,37)
• InChIKey: ZKBHDFDKRLVEGV-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.56
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide (CID 89450932) is 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide.

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

The canonical SMILES for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide is O=C(Nc1ccc(N2CCC(F)(F)C2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)CC4)c3)cc12.

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

The InChIKey is ZKBHDFDKRLVEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N7O/c29-27(30)5-8-38(9-6-27)16-18-11-20(14-33-13-18)19-1-3-23-22(12-19)25(37-36-23)26(40)35-21-2-4-24(34-15-21)39-10-7-28(31,32)17-39/h1-4,11-15H,5-10,16-17H2,(H,35,40)(H,36,37).

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

5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 553.56 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 89450932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).