2-(2,4-difluorophenyl)-2-[[2-(3-methoxycarbonylcyclobutyl)pyrazol-3-yl]methyl-methylamino]acetic acid

C19H21F2N3O4 — CID 155956985

IUPAC2-(2,4-difluorophenyl)-2-[[2-(3-methoxycarbonylcyclobutyl)pyrazol-3-yl]methyl-methylamino]acetic acid
SMILESCOC(=O)C1CC(n2nccc2CN(C)C(C(=O)O)c2ccc(F)cc2F)C1
InChIInChI=1S/C19H21F2N3O4/c1-23(17(18(25)26)15-4-3-12(20)9-16(15)21)10-13-5-6-22-24(13)14-7-11(8-14)19(27)28-2/h3-6,9,11,14,17H,7-8,10H2,1-2H3,(H,25,26)
InChIKeyOBBXTCKHWHXDTK-UHFFFAOYSA-N
MW393.39 g/mol
LogP2.54
Rot. Bonds7

About 2-(2,4-difluorophenyl)-2-[[2-(3-methoxycarbonylcyclobutyl)pyrazol-3-yl]methyl-methylamino]acetic acid

2-(2,4-difluorophenyl)-2-[[2-(3-methoxycarbonylcyclobutyl)pyrazol-3-yl]methyl-methylamino]acetic acid (PubChem CID 155956985) has the molecular formula C19H21F2N3O4 and a molecular weight of 393.39 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-2-[[2-(3-methoxycarbonylcyclobutyl)pyrazol-3-yl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-2-[[2-(3-methoxycarbonylcyclobutyl)pyrazol-3-yl]methyl-methylamino]acetic acid
PubChem CID155956985
Molecular FormulaC19H21F2N3O4
Molecular Weight393.39 g/mol
Exact Mass393.15
IUPAC Name2-(2,4-difluorophenyl)-2-[[2-(3-methoxycarbonylcyclobutyl)pyrazol-3-yl]methyl-methylamino]acetic acid
SMILESCOC(=O)C1CC(n2nccc2CN(C)C(C(=O)O)c2ccc(F)cc2F)C1
InChIInChI=1S/C19H21F2N3O4/c1-23(17(18(25)26)15-4-3-12(20)9-16(15)21)10-13-5-6-22-24(13)14-7-11(8-14)19(27)28-2/h3-6,9,11,14,17H,7-8,10H2,1-2H3,(H,25,26)
InChIKeyOBBXTCKHWHXDTK-UHFFFAOYSA-N
XLogP2.54
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-2-[[2-(3-methoxycarbonylcyclobutyl)pyrazol-3-yl]methyl-methylamino]acetic acid?
The IUPAC name of 2-(2,4-difluorophenyl)-2-[[2-(3-methoxycarbonylcyclobutyl)pyrazol-3-yl]methyl-methylamino]acetic acid (CID 155956985) is 2-(2,4-difluorophenyl)-2-[[2-(3-methoxycarbonylcyclobutyl)pyrazol-3-yl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-(2,4-difluorophenyl)-2-[[2-(3-methoxycarbonylcyclobutyl)pyrazol-3-yl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-(2,4-difluorophenyl)-2-[[2-(3-methoxycarbonylcyclobutyl)pyrazol-3-yl]methyl-methylamino]acetic acid is COC(=O)C1CC(n2nccc2CN(C)C(C(=O)O)c2ccc(F)cc2F)C1.
What is the InChIKey of 2-(2,4-difluorophenyl)-2-[[2-(3-methoxycarbonylcyclobutyl)pyrazol-3-yl]methyl-methylamino]acetic acid?
The InChIKey is OBBXTCKHWHXDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O4/c1-23(17(18(25)26)15-4-3-12(20)9-16(15)21)10-13-5-6-22-24(13)14-7-11(8-14)19(27)28-2/h3-6,9,11,14,17H,7-8,10H2,1-2H3,(H,25,26).
What are the key properties of 2-(2,4-difluorophenyl)-2-[[2-(3-methoxycarbonylcyclobutyl)pyrazol-3-yl]methyl-methylamino]acetic acid?
2-(2,4-difluorophenyl)-2-[[2-(3-methoxycarbonylcyclobutyl)pyrazol-3-yl]methyl-methylamino]acetic acid has a molecular weight of 393.39 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-2-[[2-(3-methoxycarbonylcyclobutyl)pyrazol-3-yl]methyl-methylamino]acetic acid is sourced from PubChem (CID 155956985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).