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

C29H26FN7O4 — CID 118233455

IUPACbenzyl 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
SMILESCC(C)(NC(=O)OCc1ccccc1)C(=O)Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1
InChIInChI=1S/C29H26FN7O4/c1-29(2,34-28(39)40-18-19-8-4-3-5-9-19)27(38)33-25-12-14-31-26(32-25)23-16-24(22-13-15-41-36-22)37(35-23)17-20-10-6-7-11-21(20)30/h3-16H,17-18H2,1-2H3,(H,34,39)(H,31,32,33,38)
InChIKeyXFOBLHDAFDSHRT-UHFFFAOYSA-N
MW555.57 g/mol
LogP4.83
Rot. Bonds9

About 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

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 (PubChem CID 118233455) has the molecular formula C29H26FN7O4 and a molecular weight of 555.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID118233455
Molecular FormulaC29H26FN7O4
Molecular Weight555.57 g/mol
Exact Mass555.20
IUPAC Namebenzyl 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
SMILESCC(C)(NC(=O)OCc1ccccc1)C(=O)Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1
InChIInChI=1S/C29H26FN7O4/c1-29(2,34-28(39)40-18-19-8-4-3-5-9-19)27(38)33-25-12-14-31-26(32-25)23-16-24(22-13-15-41-36-22)37(35-23)17-20-10-6-7-11-21(20)30/h3-16H,17-18H2,1-2H3,(H,34,39)(H,31,32,33,38)
InChIKeyXFOBLHDAFDSHRT-UHFFFAOYSA-N
XLogP4.83
TPSA137.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.57
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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 3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]carbamoyl]-3-methylpentanoate
CID 147195194
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
methyl 3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-oxopropanoate
CID 118962822
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]-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
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
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-thiazole-5-carboxamide
CID 90446462
N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3,5-dioxocyclohexane-1-carboxamide
CID 123837604

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(NC(=O)OCc1ccccc1)C(=O)Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1.
What is the InChIKey of 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?
The InChIKey is XFOBLHDAFDSHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O4/c1-29(2,34-28(39)40-18-19-8-4-3-5-9-19)27(38)33-25-12-14-31-26(32-25)23-16-24(22-13-15-41-36-22)37(35-23)17-20-10-6-7-11-21(20)30/h3-16H,17-18H2,1-2H3,(H,34,39)(H,31,32,33,38).
What are the key properties of 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?
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 has a molecular weight of 555.57 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118233455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).