N-[4-methyl-4-(pyrrolidine-1-carbonyl)cyclohexa-1,5-dien-1-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide

C31H36N6O2 — CID 166774224

About N-[4-methyl-4-(pyrrolidine-1-carbonyl)cyclohexa-1,5-dien-1-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide

N-[4-methyl-4-(pyrrolidine-1-carbonyl)cyclohexa-1,5-dien-1-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 166774224) has the molecular formula C31H36N6O2 and a molecular weight of 524.67 g/mol. Its IUPAC name is N-[4-methyl-4-(pyrrolidine-1-carbonyl)cyclohexa-1,5-dien-1-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-methyl-4-(pyrrolidine-1-carbonyl)cyclohexa-1,5-dien-1-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
• PubChem CID: 166774224
• Molecular Formula: C31H36N6O2
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.29
• IUPAC Name: N-[4-methyl-4-(pyrrolidine-1-carbonyl)cyclohexa-1,5-dien-1-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
• SMILES: CC1(C(=O)N2CCCC2)C=CC(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCCCC5)c4)cc23)=CC1
• InChI: InChI=1S/C31H36N6O2/c1-31(30(39)37-15-5-6-16-37)11-9-25(10-12-31)33-29(38)28-26-18-23(7-8-27(26)34-35-28)24-17-22(19-32-20-24)21-36-13-3-2-4-14-36/h7-11,17-20H,2-6,12-16,21H2,1H3,(H,33,38)(H,34,35)
• InChIKey: IQRIRMQQWLGGNJ-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-4-(pyrrolidine-1-carbonyl)cyclohexa-1,5-dien-1-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?

The IUPAC name of N-[4-methyl-4-(pyrrolidine-1-carbonyl)cyclohexa-1,5-dien-1-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide (CID 166774224) is N-[4-methyl-4-(pyrrolidine-1-carbonyl)cyclohexa-1,5-dien-1-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide.

What is the SMILES notation for N-[4-methyl-4-(pyrrolidine-1-carbonyl)cyclohexa-1,5-dien-1-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?

The canonical SMILES for N-[4-methyl-4-(pyrrolidine-1-carbonyl)cyclohexa-1,5-dien-1-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide is CC1(C(=O)N2CCCC2)C=CC(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCCCC5)c4)cc23)=CC1.

What is the InChIKey of N-[4-methyl-4-(pyrrolidine-1-carbonyl)cyclohexa-1,5-dien-1-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?

The InChIKey is IQRIRMQQWLGGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O2/c1-31(30(39)37-15-5-6-16-37)11-9-25(10-12-31)33-29(38)28-26-18-23(7-8-27(26)34-35-28)24-17-22(19-32-20-24)21-36-13-3-2-4-14-36/h7-11,17-20H,2-6,12-16,21H2,1H3,(H,33,38)(H,34,35).

What are the key properties of N-[4-methyl-4-(pyrrolidine-1-carbonyl)cyclohexa-1,5-dien-1-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide?

N-[4-methyl-4-(pyrrolidine-1-carbonyl)cyclohexa-1,5-dien-1-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 524.67 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-4-(pyrrolidine-1-carbonyl)cyclohexa-1,5-dien-1-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 166774224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).