benzyl 4-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3,3-dimethyl-4-oxobutanoate

C30H27FN6O4 — CID 147387503

IUPACbenzyl 4-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3,3-dimethyl-4-oxobutanoate
SMILESCC(C)(CC(=O)OCc1ccccc1)C(=O)Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1
InChIInChI=1S/C30H27FN6O4/c1-30(2,17-27(38)40-19-20-8-4-3-5-9-20)29(39)34-26-12-14-32-28(33-26)24-16-25(23-13-15-41-36-23)37(35-24)18-21-10-6-7-11-22(21)31/h3-16H,17-19H2,1-2H3,(H,32,33,34,39)
InChIKeyDMFAKNUTMIVVCB-UHFFFAOYSA-N
MW554.58 g/mol
LogP5.28
Rot. Bonds10

About benzyl 4-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3,3-dimethyl-4-oxobutanoate

benzyl 4-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3,3-dimethyl-4-oxobutanoate (PubChem CID 147387503) has the molecular formula C30H27FN6O4 and a molecular weight of 554.58 g/mol. Its IUPAC name is benzyl 4-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3,3-dimethyl-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl 4-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3,3-dimethyl-4-oxobutanoate
PubChem CID147387503
Molecular FormulaC30H27FN6O4
Molecular Weight554.58 g/mol
Exact Mass554.21
IUPAC Namebenzyl 4-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3,3-dimethyl-4-oxobutanoate
SMILESCC(C)(CC(=O)OCc1ccccc1)C(=O)Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1
InChIInChI=1S/C30H27FN6O4/c1-30(2,17-27(38)40-19-20-8-4-3-5-9-20)29(39)34-26-12-14-32-28(33-26)24-16-25(23-13-15-41-36-23)37(35-24)18-21-10-6-7-11-22(21)31/h3-16H,17-19H2,1-2H3,(H,32,33,34,39)
InChIKeyDMFAKNUTMIVVCB-UHFFFAOYSA-N
XLogP5.28
TPSA125.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.58
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze benzyl 4-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3,3-dimethyl-4-oxobutanoate with MolForge

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Related Compounds

benzyl 3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]carbamoyl]-3-methylpentanoate
CID 147195194
benzyl N-[1-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 118233455
methyl 3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-oxopropanoate
CID 118962822
2,2,2-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide
CID 90446268
N'-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanediamide
CID 118233464
N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-oxo-5-phenylpentanamide
CID 147223769
N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxypropanamide
CID 123568614
N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylsulfanylpropanamide
CID 144707791
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
N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,3-oxazole-5-carboxamide
CID 90446476
2-(benzenesulfonyl)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide
CID 90446217
3-(dimethylsulfamoyl)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanamide
CID 147685559

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3,3-dimethyl-4-oxobutanoate?
The IUPAC name of benzyl 4-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3,3-dimethyl-4-oxobutanoate (CID 147387503) is benzyl 4-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3,3-dimethyl-4-oxobutanoate.
What is the SMILES notation for benzyl 4-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3,3-dimethyl-4-oxobutanoate?
The canonical SMILES for benzyl 4-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3,3-dimethyl-4-oxobutanoate is CC(C)(CC(=O)OCc1ccccc1)C(=O)Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1.
What is the InChIKey of benzyl 4-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3,3-dimethyl-4-oxobutanoate?
The InChIKey is DMFAKNUTMIVVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O4/c1-30(2,17-27(38)40-19-20-8-4-3-5-9-20)29(39)34-26-12-14-32-28(33-26)24-16-25(23-13-15-41-36-23)37(35-24)18-21-10-6-7-11-22(21)31/h3-16H,17-19H2,1-2H3,(H,32,33,34,39).
What are the key properties of benzyl 4-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3,3-dimethyl-4-oxobutanoate?
benzyl 4-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3,3-dimethyl-4-oxobutanoate has a molecular weight of 554.58 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3,3-dimethyl-4-oxobutanoate is sourced from PubChem (CID 147387503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).