N-[2-(4-amino-3-methyl-4-oxobutanoyl)-6-chloro-4-fluorophenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

C20H15BrCl2FN5O3 — CID 157058106

About N-[2-(4-amino-3-methyl-4-oxobutanoyl)-6-chloro-4-fluorophenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

N-[2-(4-amino-3-methyl-4-oxobutanoyl)-6-chloro-4-fluorophenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (PubChem CID 157058106) has the molecular formula C20H15BrCl2FN5O3 and a molecular weight of 543.18 g/mol. Its IUPAC name is N-[2-(4-amino-3-methyl-4-oxobutanoyl)-6-chloro-4-fluorophenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-amino-3-methyl-4-oxobutanoyl)-6-chloro-4-fluorophenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
• PubChem CID: 157058106
• Molecular Formula: C20H15BrCl2FN5O3
• Molecular Weight: 543.18 g/mol
• Exact Mass: 540.97
• IUPAC Name: N-[2-(4-amino-3-methyl-4-oxobutanoyl)-6-chloro-4-fluorophenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
• SMILES: CC(CC(=O)c1cc(F)cc(Cl)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl)C(N)=O
• InChI: InChI=1S/C20H15BrCl2FN5O3/c1-9(18(25)31)5-15(30)11-6-10(24)7-13(23)17(11)27-20(32)14-8-16(21)28-29(14)19-12(22)3-2-4-26-19/h2-4,6-9H,5H2,1H3,(H2,25,31)(H,27,32)
• InChIKey: XLDGKJZSZKMBSR-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 119.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.18
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-amino-3-methyl-4-oxobutanoyl)-6-chloro-4-fluorophenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

The IUPAC name of N-[2-(4-amino-3-methyl-4-oxobutanoyl)-6-chloro-4-fluorophenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (CID 157058106) is N-[2-(4-amino-3-methyl-4-oxobutanoyl)-6-chloro-4-fluorophenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

What is the SMILES notation for N-[2-(4-amino-3-methyl-4-oxobutanoyl)-6-chloro-4-fluorophenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

The canonical SMILES for N-[2-(4-amino-3-methyl-4-oxobutanoyl)-6-chloro-4-fluorophenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is CC(CC(=O)c1cc(F)cc(Cl)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl)C(N)=O.

What is the InChIKey of N-[2-(4-amino-3-methyl-4-oxobutanoyl)-6-chloro-4-fluorophenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

The InChIKey is XLDGKJZSZKMBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrCl2FN5O3/c1-9(18(25)31)5-15(30)11-6-10(24)7-13(23)17(11)27-20(32)14-8-16(21)28-29(14)19-12(22)3-2-4-26-19/h2-4,6-9H,5H2,1H3,(H2,25,31)(H,27,32).

What are the key properties of N-[2-(4-amino-3-methyl-4-oxobutanoyl)-6-chloro-4-fluorophenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?

N-[2-(4-amino-3-methyl-4-oxobutanoyl)-6-chloro-4-fluorophenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide has a molecular weight of 543.18 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-amino-3-methyl-4-oxobutanoyl)-6-chloro-4-fluorophenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is sourced from PubChem (CID 157058106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).