2-[3-[4-[[3-(3,4-difluoroanilino)pyrazole-1-carbonyl]amino]phenyl]cyclobutyl]propanoic acid

C23H22F2N4O3 — CID 174543731

IUPAC2-[3-[4-[[3-(3,4-difluoroanilino)pyrazole-1-carbonyl]amino]phenyl]cyclobutyl]propanoic acid
SMILESCC(C(=O)O)C1CC(c2ccc(NC(=O)n3ccc(Nc4ccc(F)c(F)c4)n3)cc2)C1
InChIInChI=1S/C23H22F2N4O3/c1-13(22(30)31)15-10-16(11-15)14-2-4-17(5-3-14)27-23(32)29-9-8-21(28-29)26-18-6-7-19(24)20(25)12-18/h2-9,12-13,15-16H,10-11H2,1H3,(H,26,28)(H,27,32)(H,30,31)
InChIKeyKXKOZADIQFHIGA-UHFFFAOYSA-N
MW440.45 g/mol
LogP5.20
Rot. Bonds6

About 2-[3-[4-[[3-(3,4-difluoroanilino)pyrazole-1-carbonyl]amino]phenyl]cyclobutyl]propanoic acid

2-[3-[4-[[3-(3,4-difluoroanilino)pyrazole-1-carbonyl]amino]phenyl]cyclobutyl]propanoic acid (PubChem CID 174543731) has the molecular formula C23H22F2N4O3 and a molecular weight of 440.45 g/mol. Its IUPAC name is 2-[3-[4-[[3-(3,4-difluoroanilino)pyrazole-1-carbonyl]amino]phenyl]cyclobutyl]propanoic acid.

Molecular Properties

Compound Name2-[3-[4-[[3-(3,4-difluoroanilino)pyrazole-1-carbonyl]amino]phenyl]cyclobutyl]propanoic acid
PubChem CID174543731
Molecular FormulaC23H22F2N4O3
Molecular Weight440.45 g/mol
Exact Mass440.17
IUPAC Name2-[3-[4-[[3-(3,4-difluoroanilino)pyrazole-1-carbonyl]amino]phenyl]cyclobutyl]propanoic acid
SMILESCC(C(=O)O)C1CC(c2ccc(NC(=O)n3ccc(Nc4ccc(F)c(F)c4)n3)cc2)C1
InChIInChI=1S/C23H22F2N4O3/c1-13(22(30)31)15-10-16(11-15)14-2-4-17(5-3-14)27-23(32)29-9-8-21(28-29)26-18-6-7-19(24)20(25)12-18/h2-9,12-13,15-16H,10-11H2,1H3,(H,26,28)(H,27,32)(H,30,31)
InChIKeyKXKOZADIQFHIGA-UHFFFAOYSA-N
XLogP5.20
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.45
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[3-(3,4-difluoroanilino)pyrazole-1-carbonyl]amino]phenyl]cyclobutyl]propanoic acid?
The IUPAC name of 2-[3-[4-[[3-(3,4-difluoroanilino)pyrazole-1-carbonyl]amino]phenyl]cyclobutyl]propanoic acid (CID 174543731) is 2-[3-[4-[[3-(3,4-difluoroanilino)pyrazole-1-carbonyl]amino]phenyl]cyclobutyl]propanoic acid.
What is the SMILES notation for 2-[3-[4-[[3-(3,4-difluoroanilino)pyrazole-1-carbonyl]amino]phenyl]cyclobutyl]propanoic acid?
The canonical SMILES for 2-[3-[4-[[3-(3,4-difluoroanilino)pyrazole-1-carbonyl]amino]phenyl]cyclobutyl]propanoic acid is CC(C(=O)O)C1CC(c2ccc(NC(=O)n3ccc(Nc4ccc(F)c(F)c4)n3)cc2)C1.
What is the InChIKey of 2-[3-[4-[[3-(3,4-difluoroanilino)pyrazole-1-carbonyl]amino]phenyl]cyclobutyl]propanoic acid?
The InChIKey is KXKOZADIQFHIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O3/c1-13(22(30)31)15-10-16(11-15)14-2-4-17(5-3-14)27-23(32)29-9-8-21(28-29)26-18-6-7-19(24)20(25)12-18/h2-9,12-13,15-16H,10-11H2,1H3,(H,26,28)(H,27,32)(H,30,31).
What are the key properties of 2-[3-[4-[[3-(3,4-difluoroanilino)pyrazole-1-carbonyl]amino]phenyl]cyclobutyl]propanoic acid?
2-[3-[4-[[3-(3,4-difluoroanilino)pyrazole-1-carbonyl]amino]phenyl]cyclobutyl]propanoic acid has a molecular weight of 440.45 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[3-(3,4-difluoroanilino)pyrazole-1-carbonyl]amino]phenyl]cyclobutyl]propanoic acid is sourced from PubChem (CID 174543731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).