5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide

C31H34F2N6O2 — CID 118381702

About 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide

5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 118381702) has the molecular formula C31H34F2N6O2 and a molecular weight of 560.65 g/mol. Its IUPAC name is 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide
• PubChem CID: 118381702
• Molecular Formula: C31H34F2N6O2
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.27
• IUPAC Name: 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide
• SMILES: CCC(CC)NC(=O)c1ccc(NC(=O)c2n[nH]c3ccc(-c4cc(CN5CCCCC5)cc(F)c4F)cc23)cn1
• InChI: InChI=1S/C31H34F2N6O2/c1-3-21(4-2)35-30(40)27-11-9-22(17-34-27)36-31(41)29-24-16-20(8-10-26(24)37-38-29)23-14-19(15-25(32)28(23)33)18-39-12-6-5-7-13-39/h8-11,14-17,21H,3-7,12-13,18H2,1-2H3,(H,35,40)(H,36,41)(H,37,38)
• InChIKey: QRHLHBCKWMPLDC-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide?

The IUPAC name of 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide (CID 118381702) is 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide.

What is the SMILES notation for 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide?

The canonical SMILES for 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide is CCC(CC)NC(=O)c1ccc(NC(=O)c2n[nH]c3ccc(-c4cc(CN5CCCCC5)cc(F)c4F)cc23)cn1.

What is the InChIKey of 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide?

The InChIKey is QRHLHBCKWMPLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N6O2/c1-3-21(4-2)35-30(40)27-11-9-22(17-34-27)36-31(41)29-24-16-20(8-10-26(24)37-38-29)23-14-19(15-25(32)28(23)33)18-39-12-6-5-7-13-39/h8-11,14-17,21H,3-7,12-13,18H2,1-2H3,(H,35,40)(H,36,41)(H,37,38).

What are the key properties of 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide?

5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 560.65 g/mol, XLogP of 6.06, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(pentan-3-ylcarbamoyl)-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 118381702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).