5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-N-(6-benzyl-3-pyridinyl)-4,7-dihydro-1H-indazole-3-carboxamide

C32H34N6O — CID 123174376

About 5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-N-(6-benzyl-3-pyridinyl)-4,7-dihydro-1H-indazole-3-carboxamide

5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-N-(6-benzyl-3-pyridinyl)-4,7-dihydro-1H-indazole-3-carboxamide (PubChem CID 123174376) has the molecular formula C32H34N6O and a molecular weight of 518.67 g/mol. Its IUPAC name is 5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-N-(6-benzyl-3-pyridinyl)-4,7-dihydro-1H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-N-(6-benzyl-3-pyridinyl)-4,7-dihydro-1H-indazole-3-carboxamide
• PubChem CID: 123174376
• Molecular Formula: C32H34N6O
• Molecular Weight: 518.67 g/mol
• Exact Mass: 518.28
• IUPAC Name: 5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-N-(6-benzyl-3-pyridinyl)-4,7-dihydro-1H-indazole-3-carboxamide
• SMILES: O=C(Nc1ccc(Cc2ccccc2)nc1)c1n[nH]c2c1CC(c1cncc(CN3CCCCCC3)c1)=CC2
• InChI: InChI=1S/C32H34N6O/c39-32(35-28-12-11-27(34-21-28)17-23-8-4-3-5-9-23)31-29-18-25(10-13-30(29)36-37-31)26-16-24(19-33-20-26)22-38-14-6-1-2-7-15-38/h3-5,8-12,16,19-21H,1-2,6-7,13-15,17-18,22H2,(H,35,39)(H,36,37)
• InChIKey: SBJSWHPNITYTMM-UHFFFAOYSA-N
• XLogP: 5.60
• 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	518.67
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-N-(6-benzyl-3-pyridinyl)-4,7-dihydro-1H-indazole-3-carboxamide?

The IUPAC name of 5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-N-(6-benzyl-3-pyridinyl)-4,7-dihydro-1H-indazole-3-carboxamide (CID 123174376) is 5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-N-(6-benzyl-3-pyridinyl)-4,7-dihydro-1H-indazole-3-carboxamide.

What is the SMILES notation for 5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-N-(6-benzyl-3-pyridinyl)-4,7-dihydro-1H-indazole-3-carboxamide?

The canonical SMILES for 5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-N-(6-benzyl-3-pyridinyl)-4,7-dihydro-1H-indazole-3-carboxamide is O=C(Nc1ccc(Cc2ccccc2)nc1)c1n[nH]c2c1CC(c1cncc(CN3CCCCCC3)c1)=CC2.

What is the InChIKey of 5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-N-(6-benzyl-3-pyridinyl)-4,7-dihydro-1H-indazole-3-carboxamide?

The InChIKey is SBJSWHPNITYTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O/c39-32(35-28-12-11-27(34-21-28)17-23-8-4-3-5-9-23)31-29-18-25(10-13-30(29)36-37-31)26-16-24(19-33-20-26)22-38-14-6-1-2-7-15-38/h3-5,8-12,16,19-21H,1-2,6-7,13-15,17-18,22H2,(H,35,39)(H,36,37).

What are the key properties of 5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-N-(6-benzyl-3-pyridinyl)-4,7-dihydro-1H-indazole-3-carboxamide?

5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-N-(6-benzyl-3-pyridinyl)-4,7-dihydro-1H-indazole-3-carboxamide has a molecular weight of 518.67 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-N-(6-benzyl-3-pyridinyl)-4,7-dihydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 123174376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).