benzyl 3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]carbamoyl]-3-methylpentanoate

C31H29FN6O4 — CID 147195194

IUPACbenzyl 3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]carbamoyl]-3-methylpentanoate
SMILESCCC(C)(CC(=O)OCc1ccccc1)C(=O)Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1
InChIInChI=1S/C31H29FN6O4/c1-3-31(2,18-28(39)41-20-21-9-5-4-6-10-21)30(40)35-27-13-15-33-29(34-27)25-17-26(24-14-16-42-37-24)38(36-25)19-22-11-7-8-12-23(22)32/h4-17H,3,18-20H2,1-2H3,(H,33,34,35,40)
InChIKeyCCFKVBUGIVSORH-UHFFFAOYSA-N
MW568.61 g/mol
LogP5.67
Rot. Bonds11

About benzyl 3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]carbamoyl]-3-methylpentanoate

benzyl 3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]carbamoyl]-3-methylpentanoate (PubChem CID 147195194) has the molecular formula C31H29FN6O4 and a molecular weight of 568.61 g/mol. Its IUPAC name is benzyl 3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]carbamoyl]-3-methylpentanoate.

Molecular Properties

Compound Namebenzyl 3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]carbamoyl]-3-methylpentanoate
PubChem CID147195194
Molecular FormulaC31H29FN6O4
Molecular Weight568.61 g/mol
Exact Mass568.22
IUPAC Namebenzyl 3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]carbamoyl]-3-methylpentanoate
SMILESCCC(C)(CC(=O)OCc1ccccc1)C(=O)Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1
InChIInChI=1S/C31H29FN6O4/c1-3-31(2,18-28(39)41-20-21-9-5-4-6-10-21)30(40)35-27-13-15-33-29(34-27)25-17-26(24-14-16-42-37-24)38(36-25)19-22-11-7-8-12-23(22)32/h4-17H,3,18-20H2,1-2H3,(H,33,34,35,40)
InChIKeyCCFKVBUGIVSORH-UHFFFAOYSA-N
XLogP5.67
TPSA125.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.61
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
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
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]-2-methylsulfanylpropanamide
CID 144707791
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
N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,3-thiazole-5-carboxamide
CID 90446462

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]carbamoyl]-3-methylpentanoate?
The IUPAC name of benzyl 3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]carbamoyl]-3-methylpentanoate (CID 147195194) is benzyl 3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]carbamoyl]-3-methylpentanoate.
What is the SMILES notation for benzyl 3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]carbamoyl]-3-methylpentanoate?
The canonical SMILES for benzyl 3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]carbamoyl]-3-methylpentanoate is CCC(C)(CC(=O)OCc1ccccc1)C(=O)Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1.
What is the InChIKey of benzyl 3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]carbamoyl]-3-methylpentanoate?
The InChIKey is CCFKVBUGIVSORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN6O4/c1-3-31(2,18-28(39)41-20-21-9-5-4-6-10-21)30(40)35-27-13-15-33-29(34-27)25-17-26(24-14-16-42-37-24)38(36-25)19-22-11-7-8-12-23(22)32/h4-17H,3,18-20H2,1-2H3,(H,33,34,35,40).
What are the key properties of benzyl 3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]carbamoyl]-3-methylpentanoate?
benzyl 3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]carbamoyl]-3-methylpentanoate has a molecular weight of 568.61 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]carbamoyl]-3-methylpentanoate is sourced from PubChem (CID 147195194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).