5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide

C31H38N8O — CID 118381994

About 5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide

5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 118381994) has the molecular formula C31H38N8O and a molecular weight of 538.70 g/mol. Its IUPAC name is 5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
• PubChem CID: 118381994
• Molecular Formula: C31H38N8O
• Molecular Weight: 538.70 g/mol
• Exact Mass: 538.32
• IUPAC Name: 5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCCCCC6)c5)cc34)cn2)CC1
• InChI: InChI=1S/C31H38N8O/c1-37-12-14-39(15-13-37)22-27-8-7-26(20-33-27)34-31(40)30-28-17-24(6-9-29(28)35-36-30)25-16-23(18-32-19-25)21-38-10-4-2-3-5-11-38/h6-9,16-20H,2-5,10-15,21-22H2,1H3,(H,34,40)(H,35,36)
• InChIKey: PWFTYDRHHWTTET-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 93.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.70
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide (CID 118381994) is 5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide.

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

The canonical SMILES for 5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide is CN1CCN(Cc2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCCCCC6)c5)cc34)cn2)CC1.

What is the InChIKey of 5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?

The InChIKey is PWFTYDRHHWTTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O/c1-37-12-14-39(15-13-37)22-27-8-7-26(20-33-27)34-31(40)30-28-17-24(6-9-29(28)35-36-30)25-16-23(18-32-19-25)21-38-10-4-2-3-5-11-38/h6-9,16-20H,2-5,10-15,21-22H2,1H3,(H,34,40)(H,35,36).

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

5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 538.70 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 118381994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).