N-[2,5-difluoro-4-[[2-(2-methylbutanoylamino)-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

C28H27F2N5O4 — CID 73051226

About N-[2,5-difluoro-4-[[2-(2-methylbutanoylamino)-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

N-[2,5-difluoro-4-[[2-(2-methylbutanoylamino)-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 73051226) has the molecular formula C28H27F2N5O4 and a molecular weight of 535.55 g/mol. Its IUPAC name is N-[2,5-difluoro-4-[[2-(2-methylbutanoylamino)-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2,5-difluoro-4-[[2-(2-methylbutanoylamino)-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
• PubChem CID: 73051226
• Molecular Formula: C28H27F2N5O4
• Molecular Weight: 535.55 g/mol
• Exact Mass: 535.20
• IUPAC Name: N-[2,5-difluoro-4-[[2-(2-methylbutanoylamino)-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
• SMILES: CCC(C)C(=O)Nc1cc(Oc2cc(F)c(NC(=O)c3c(C)n(C)n(-c4ccccc4)c3=O)cc2F)ccn1
• InChI: InChI=1S/C28H27F2N5O4/c1-5-16(2)26(36)33-24-13-19(11-12-31-24)39-23-15-20(29)22(14-21(23)30)32-27(37)25-17(3)34(4)35(28(25)38)18-9-7-6-8-10-18/h6-16H,5H2,1-4H3,(H,32,37)(H,31,33,36)
• InChIKey: RBIMNJPHMDKALI-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 107.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.55
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2,5-difluoro-4-[[2-(2-methylbutanoylamino)-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?

The IUPAC name of N-[2,5-difluoro-4-[[2-(2-methylbutanoylamino)-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (CID 73051226) is N-[2,5-difluoro-4-[[2-(2-methylbutanoylamino)-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.

What is the SMILES notation for N-[2,5-difluoro-4-[[2-(2-methylbutanoylamino)-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?

The canonical SMILES for N-[2,5-difluoro-4-[[2-(2-methylbutanoylamino)-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is CCC(C)C(=O)Nc1cc(Oc2cc(F)c(NC(=O)c3c(C)n(C)n(-c4ccccc4)c3=O)cc2F)ccn1.

What is the InChIKey of N-[2,5-difluoro-4-[[2-(2-methylbutanoylamino)-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?

The InChIKey is RBIMNJPHMDKALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O4/c1-5-16(2)26(36)33-24-13-19(11-12-31-24)39-23-15-20(29)22(14-21(23)30)32-27(37)25-17(3)34(4)35(28(25)38)18-9-7-6-8-10-18/h6-16H,5H2,1-4H3,(H,32,37)(H,31,33,36).

What are the key properties of N-[2,5-difluoro-4-[[2-(2-methylbutanoylamino)-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?

N-[2,5-difluoro-4-[[2-(2-methylbutanoylamino)-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 535.55 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,5-difluoro-4-[[2-(2-methylbutanoylamino)-4-pyridinyl]oxy]phenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 73051226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).