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

C25H26F2N6O3 — CID 90445837

IUPACethyl 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-(2-methylpropyl)amino]acetate
SMILESCCOC(=O)CN(CC(C)C)c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C25H26F2N6O3/c1-4-35-23(34)15-32(13-16(2)3)25-19(27)12-28-24(29-25)21-11-22(20-9-10-36-31-20)33(30-21)14-17-7-5-6-8-18(17)26/h5-12,16H,4,13-15H2,1-3H3
InChIKeyFKEBNFJORORJIE-UHFFFAOYSA-N
MW496.52 g/mol
LogP4.35
Rot. Bonds10

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

ethyl 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-(2-methylpropyl)amino]acetate (PubChem CID 90445837) has the molecular formula C25H26F2N6O3 and a molecular weight of 496.52 g/mol. Its IUPAC name is ethyl 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-(2-methylpropyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-(2-methylpropyl)amino]acetate
PubChem CID90445837
Molecular FormulaC25H26F2N6O3
Molecular Weight496.52 g/mol
Exact Mass496.20
IUPAC Nameethyl 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-(2-methylpropyl)amino]acetate
SMILESCCOC(=O)CN(CC(C)C)c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C25H26F2N6O3/c1-4-35-23(34)15-32(13-16(2)3)25-19(27)12-28-24(29-25)21-11-22(20-9-10-36-31-20)33(30-21)14-17-7-5-6-8-18(17)26/h5-12,16H,4,13-15H2,1-3H3
InChIKeyFKEBNFJORORJIE-UHFFFAOYSA-N
XLogP4.35
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-(2-methylpropyl)amino]acetate 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]-methylamino]acetic acid
CID 90446123
2-[cyclopropylmethyl-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]acetic acid
CID 90445836
diethyl 2-[5-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylpropanedioate
CID 90425434
ethyl 1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]oxymethyl]cyclopropane-1-carboxylate
CID 118965743
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
ethyl 3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-hydroxy-2,2-dimethylpropanoate
CID 166725696
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
(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-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
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
1-amino-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
CID 123742278
N-[1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]-3-methylbutan-2-yl]cyclopropanesulfonamide
CID 123277885

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-(2-methylpropyl)amino]acetate?
The IUPAC name of ethyl 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-(2-methylpropyl)amino]acetate (CID 90445837) is ethyl 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-(2-methylpropyl)amino]acetate.
What is the SMILES notation for ethyl 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-(2-methylpropyl)amino]acetate?
The canonical SMILES for ethyl 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-(2-methylpropyl)amino]acetate is CCOC(=O)CN(CC(C)C)c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F.
What is the InChIKey of ethyl 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-(2-methylpropyl)amino]acetate?
The InChIKey is FKEBNFJORORJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O3/c1-4-35-23(34)15-32(13-16(2)3)25-19(27)12-28-24(29-25)21-11-22(20-9-10-36-31-20)33(30-21)14-17-7-5-6-8-18(17)26/h5-12,16H,4,13-15H2,1-3H3.
What are the key properties of ethyl 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-(2-methylpropyl)amino]acetate?
ethyl 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-(2-methylpropyl)amino]acetate has a molecular weight of 496.52 g/mol, XLogP of 4.35, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-(2-methylpropyl)amino]acetate is sourced from PubChem (CID 90445837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).