2-ethyl-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]butanoic acid

C24H24F2N6O3 — CID 90446178

IUPAC2-ethyl-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]butanoic acid
SMILESCCC(CC)(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)C(=O)O
InChIInChI=1S/C24H24F2N6O3/c1-3-24(4-2,23(33)34)14-28-21-17(26)12-27-22(29-21)19-11-20(18-9-10-35-31-18)32(30-19)13-15-7-5-6-8-16(15)25/h5-12H,3-4,13-14H2,1-2H3,(H,33,34)(H,27,28,29)
InChIKeyZEZIMSOZATVMHX-UHFFFAOYSA-N
MW482.49 g/mol
LogP4.62
Rot. Bonds10

About 2-ethyl-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]butanoic acid

2-ethyl-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]butanoic acid (PubChem CID 90446178) has the molecular formula C24H24F2N6O3 and a molecular weight of 482.49 g/mol. Its IUPAC name is 2-ethyl-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]butanoic acid
PubChem CID90446178
Molecular FormulaC24H24F2N6O3
Molecular Weight482.49 g/mol
Exact Mass482.19
IUPAC Name2-ethyl-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]butanoic acid
SMILESCCC(CC)(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)C(=O)O
InChIInChI=1S/C24H24F2N6O3/c1-3-24(4-2,23(33)34)14-28-21-17(26)12-27-22(29-21)19-11-20(18-9-10-35-31-18)32(30-19)13-15-7-5-6-8-16(15)25/h5-12H,3-4,13-14H2,1-2H3,(H,33,34)(H,27,28,29)
InChIKeyZEZIMSOZATVMHX-UHFFFAOYSA-N
XLogP4.62
TPSA118.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-ethyl-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]butanoic acid with MolForge

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Related Compounds

2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]acetic acid;2-methylpropane
CID 144707756
2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]acetic acid;toluene
CID 144707685
butane;2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]ethanol
CID 145046999
ethyl 3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-methoxypropanoate
CID 175206679
3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanal
CID 145438842
(2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutanoic acid
CID 90425851
2-phenyl-2-[[(2S)-1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl]amino]ethanol
CID 118970793
(2S)-3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]propanamide
CID 142622712
3-[[2-[1-[(4-deuterio-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylpropan-2-ol
CID 160716854
N-[3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-hydroxypropyl]methanesulfonamide
CID 90445835
2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-N-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]pyrimidine-4,5-diamine
CID 145046913
2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-N-(1-hydroxyethyl)ethanesulfonamide
CID 138737682

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]butanoic acid (CID 90446178) is 2-ethyl-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]butanoic acid is CCC(CC)(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]butanoic acid?
The InChIKey is ZEZIMSOZATVMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O3/c1-3-24(4-2,23(33)34)14-28-21-17(26)12-27-22(29-21)19-11-20(18-9-10-35-31-18)32(30-19)13-15-7-5-6-8-16(15)25/h5-12H,3-4,13-14H2,1-2H3,(H,33,34)(H,27,28,29).
What are the key properties of 2-ethyl-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]butanoic acid?
2-ethyl-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]butanoic acid has a molecular weight of 482.49 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]butanoic acid is sourced from PubChem (CID 90446178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).