1-acetyl-N-[4-[3-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide

C29H32N6O4 — CID 172736681

About 1-acetyl-N-[4-[3-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide

1-acetyl-N-[4-[3-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 172736681) has the molecular formula C29H32N6O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is 1-acetyl-N-[4-[3-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-acetyl-N-[4-[3-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 172736681
• Molecular Formula: C29H32N6O4
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.25
• IUPAC Name: 1-acetyl-N-[4-[3-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)N1CCCC1C(=O)Nc1ccc(-c2cc(-c3ccc(NC(=O)C4CCCN4C(C)=O)cc3)[nH]n2)cc1
• InChI: InChI=1S/C29H32N6O4/c1-18(36)34-15-3-5-26(34)28(38)30-22-11-7-20(8-12-22)24-17-25(33-32-24)21-9-13-23(14-10-21)31-29(39)27-6-4-16-35(27)19(2)37/h7-14,17,26-27H,3-6,15-16H2,1-2H3,(H,30,38)(H,31,39)(H,32,33)
• InChIKey: INNSBAPRCQWPES-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 127.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[4-[3-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-acetyl-N-[4-[3-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide (CID 172736681) is 1-acetyl-N-[4-[3-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-acetyl-N-[4-[3-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-acetyl-N-[4-[3-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide is CC(=O)N1CCCC1C(=O)Nc1ccc(-c2cc(-c3ccc(NC(=O)C4CCCN4C(C)=O)cc3)[nH]n2)cc1.

What is the InChIKey of 1-acetyl-N-[4-[3-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is INNSBAPRCQWPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4/c1-18(36)34-15-3-5-26(34)28(38)30-22-11-7-20(8-12-22)24-17-25(33-32-24)21-9-13-23(14-10-21)31-29(39)27-6-4-16-35(27)19(2)37/h7-14,17,26-27H,3-6,15-16H2,1-2H3,(H,30,38)(H,31,39)(H,32,33).

What are the key properties of 1-acetyl-N-[4-[3-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide?

1-acetyl-N-[4-[3-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 528.61 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N-[4-[3-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 172736681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).