2-amino-N-[(3R)-1-[4-[1-(4-aminophenyl)-3,5-dimethylpyrazol-4-yl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

C32H33N9O2 — CID 142325673

About 2-amino-N-[(3R)-1-[4-[1-(4-aminophenyl)-3,5-dimethylpyrazol-4-yl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

2-amino-N-[(3R)-1-[4-[1-(4-aminophenyl)-3,5-dimethylpyrazol-4-yl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (PubChem CID 142325673) has the molecular formula C32H33N9O2 and a molecular weight of 575.68 g/mol. Its IUPAC name is 2-amino-N-[(3R)-1-[4-[1-(4-aminophenyl)-3,5-dimethylpyrazol-4-yl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(3R)-1-[4-[1-(4-aminophenyl)-3,5-dimethylpyrazol-4-yl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
• PubChem CID: 142325673
• Molecular Formula: C32H33N9O2
• Molecular Weight: 575.68 g/mol
• Exact Mass: 575.28
• IUPAC Name: 2-amino-N-[(3R)-1-[4-[1-(4-aminophenyl)-3,5-dimethylpyrazol-4-yl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
• SMILES: Cc1nn(-c2ccc(N)cc2)c(C)c1-c1ccc(C(=O)N2CC[C@@H](NC(=O)c3cc(-c4cnn(C)c4)cnc3N)C2)cc1
• InChI: InChI=1S/C32H33N9O2/c1-19-29(20(2)41(38-19)27-10-8-25(33)9-11-27)21-4-6-22(7-5-21)32(43)40-13-12-26(18-40)37-31(42)28-14-23(15-35-30(28)34)24-16-36-39(3)17-24/h4-11,14-17,26H,12-13,18,33H2,1-3H3,(H2,34,35)(H,37,42)/t26-/m1/s1
• InChIKey: IZAAWVCOMSYJJI-AREMUKBSSA-N
• XLogP: 3.76
• TPSA: 149.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.68
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3R)-1-[4-[1-(4-aminophenyl)-3,5-dimethylpyrazol-4-yl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?

The IUPAC name of 2-amino-N-[(3R)-1-[4-[1-(4-aminophenyl)-3,5-dimethylpyrazol-4-yl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (CID 142325673) is 2-amino-N-[(3R)-1-[4-[1-(4-aminophenyl)-3,5-dimethylpyrazol-4-yl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(3R)-1-[4-[1-(4-aminophenyl)-3,5-dimethylpyrazol-4-yl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(3R)-1-[4-[1-(4-aminophenyl)-3,5-dimethylpyrazol-4-yl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is Cc1nn(-c2ccc(N)cc2)c(C)c1-c1ccc(C(=O)N2CC[C@@H](NC(=O)c3cc(-c4cnn(C)c4)cnc3N)C2)cc1.

What is the InChIKey of 2-amino-N-[(3R)-1-[4-[1-(4-aminophenyl)-3,5-dimethylpyrazol-4-yl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?

The InChIKey is IZAAWVCOMSYJJI-AREMUKBSSA-N. The full InChI is InChI=1S/C32H33N9O2/c1-19-29(20(2)41(38-19)27-10-8-25(33)9-11-27)21-4-6-22(7-5-21)32(43)40-13-12-26(18-40)37-31(42)28-14-23(15-35-30(28)34)24-16-36-39(3)17-24/h4-11,14-17,26H,12-13,18,33H2,1-3H3,(H2,34,35)(H,37,42)/t26-/m1/s1.

What are the key properties of 2-amino-N-[(3R)-1-[4-[1-(4-aminophenyl)-3,5-dimethylpyrazol-4-yl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?

2-amino-N-[(3R)-1-[4-[1-(4-aminophenyl)-3,5-dimethylpyrazol-4-yl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide has a molecular weight of 575.68 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(3R)-1-[4-[1-(4-aminophenyl)-3,5-dimethylpyrazol-4-yl]benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 142325673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).