5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]indazole-3-carboxylic acid

C29H31N7O3 — CID 175285285

About 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]indazole-3-carboxylic acid

5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]indazole-3-carboxylic acid (PubChem CID 175285285) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]indazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]indazole-3-carboxylic acid
• PubChem CID: 175285285
• Molecular Formula: C29H31N7O3
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.25
• IUPAC Name: 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]indazole-3-carboxylic acid
• SMILES: O=C(O)c1nn(C(=O)Nc2ccc(N3CCCC3)nc2)c2ccc(-c3cncc(CN4CCCCC4)c3)cc12
• InChI: InChI=1S/C29H31N7O3/c37-28(38)27-24-15-21(22-14-20(16-30-17-22)19-34-10-2-1-3-11-34)6-8-25(24)36(33-27)29(39)32-23-7-9-26(31-18-23)35-12-4-5-13-35/h6-9,14-18H,1-5,10-13,19H2,(H,32,39)(H,37,38)
• InChIKey: RJVLDDVSOLOLAH-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 116.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]indazole-3-carboxylic acid?

The IUPAC name of 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]indazole-3-carboxylic acid (CID 175285285) is 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]indazole-3-carboxylic acid.

What is the SMILES notation for 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]indazole-3-carboxylic acid?

The canonical SMILES for 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]indazole-3-carboxylic acid is O=C(O)c1nn(C(=O)Nc2ccc(N3CCCC3)nc2)c2ccc(-c3cncc(CN4CCCCC4)c3)cc12.

What is the InChIKey of 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]indazole-3-carboxylic acid?

The InChIKey is RJVLDDVSOLOLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3/c37-28(38)27-24-15-21(22-14-20(16-30-17-22)19-34-10-2-1-3-11-34)6-8-25(24)36(33-27)29(39)32-23-7-9-26(31-18-23)35-12-4-5-13-35/h6-9,14-18H,1-5,10-13,19H2,(H,32,39)(H,37,38).

What are the key properties of 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]indazole-3-carboxylic acid?

5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]indazole-3-carboxylic acid has a molecular weight of 525.61 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]indazole-3-carboxylic acid is sourced from PubChem (CID 175285285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).