N-[3-[3-[acetyl(methyl)amino]pyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-2-chloro-4-fluoro-5-pyridin-2-ylbenzamide

C29H26ClFN6O3 — CID 126963139

About N-[3-[3-[acetyl(methyl)amino]pyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-2-chloro-4-fluoro-5-pyridin-2-ylbenzamide

N-[3-[3-[acetyl(methyl)amino]pyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-2-chloro-4-fluoro-5-pyridin-2-ylbenzamide (PubChem CID 126963139) has the molecular formula C29H26ClFN6O3 and a molecular weight of 561.02 g/mol. Its IUPAC name is N-[3-[3-[acetyl(methyl)amino]pyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-2-chloro-4-fluoro-5-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[3-[3-[acetyl(methyl)amino]pyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-2-chloro-4-fluoro-5-pyridin-2-ylbenzamide
• PubChem CID: 126963139
• Molecular Formula: C29H26ClFN6O3
• Molecular Weight: 561.02 g/mol
• Exact Mass: 560.17
• IUPAC Name: N-[3-[3-[acetyl(methyl)amino]pyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-2-chloro-4-fluoro-5-pyridin-2-ylbenzamide
• SMILES: CC(=O)N(C)C1CCN(C(=O)c2cc(NC(=O)c3cc(-c4ccccn4)c(F)cc3Cl)n(-c3ccccc3)n2)C1
• InChI: InChI=1S/C29H26ClFN6O3/c1-18(38)35(2)20-11-13-36(17-20)29(40)26-16-27(37(34-26)19-8-4-3-5-9-19)33-28(39)21-14-22(24(31)15-23(21)30)25-10-6-7-12-32-25/h3-10,12,14-16,20H,11,13,17H2,1-2H3,(H,33,39)
• InChIKey: CVJSSQHIQFGTHZ-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.02
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[acetyl(methyl)amino]pyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-2-chloro-4-fluoro-5-pyridin-2-ylbenzamide?

The IUPAC name of N-[3-[3-[acetyl(methyl)amino]pyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-2-chloro-4-fluoro-5-pyridin-2-ylbenzamide (CID 126963139) is N-[3-[3-[acetyl(methyl)amino]pyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-2-chloro-4-fluoro-5-pyridin-2-ylbenzamide.

What is the SMILES notation for N-[3-[3-[acetyl(methyl)amino]pyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-2-chloro-4-fluoro-5-pyridin-2-ylbenzamide?

The canonical SMILES for N-[3-[3-[acetyl(methyl)amino]pyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-2-chloro-4-fluoro-5-pyridin-2-ylbenzamide is CC(=O)N(C)C1CCN(C(=O)c2cc(NC(=O)c3cc(-c4ccccn4)c(F)cc3Cl)n(-c3ccccc3)n2)C1.

What is the InChIKey of N-[3-[3-[acetyl(methyl)amino]pyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-2-chloro-4-fluoro-5-pyridin-2-ylbenzamide?

The InChIKey is CVJSSQHIQFGTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN6O3/c1-18(38)35(2)20-11-13-36(17-20)29(40)26-16-27(37(34-26)19-8-4-3-5-9-19)33-28(39)21-14-22(24(31)15-23(21)30)25-10-6-7-12-32-25/h3-10,12,14-16,20H,11,13,17H2,1-2H3,(H,33,39).

What are the key properties of N-[3-[3-[acetyl(methyl)amino]pyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-2-chloro-4-fluoro-5-pyridin-2-ylbenzamide?

N-[3-[3-[acetyl(methyl)amino]pyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-2-chloro-4-fluoro-5-pyridin-2-ylbenzamide has a molecular weight of 561.02 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[acetyl(methyl)amino]pyrrolidine-1-carbonyl]-1-phenylpyrazol-5-yl]-2-chloro-4-fluoro-5-pyridin-2-ylbenzamide is sourced from PubChem (CID 126963139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).