N-[3-(4-carbamoylphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

C28H17F5N6O2 — CID 118392887

IUPACN-[3-(4-carbamoylphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESNC(=O)c1ccc(-c2cc(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)n(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C28H17F5N6O2/c29-17-6-8-18(9-7-17)39-24(14-23(38-39)15-2-4-16(5-3-15)25(34)40)37-27(41)20-12-19(26-35-10-1-11-36-26)21(13-22(20)30)28(31,32)33/h1-14H,(H2,34,40)(H,37,41)
InChIKeyHUGMJIDHYXCDLD-UHFFFAOYSA-N
MW564.47 g/mol
LogP5.64
Rot. Bonds6

About N-[3-(4-carbamoylphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

N-[3-(4-carbamoylphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 118392887) has the molecular formula C28H17F5N6O2 and a molecular weight of 564.47 g/mol. Its IUPAC name is N-[3-(4-carbamoylphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(4-carbamoylphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
PubChem CID118392887
Molecular FormulaC28H17F5N6O2
Molecular Weight564.47 g/mol
Exact Mass564.13
IUPAC NameN-[3-(4-carbamoylphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESNC(=O)c1ccc(-c2cc(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)n(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C28H17F5N6O2/c29-17-6-8-18(9-7-17)39-24(14-23(38-39)15-2-4-16(5-3-15)25(34)40)37-27(41)20-12-19(26-35-10-1-11-36-26)21(13-22(20)30)28(31,32)33/h1-14H,(H2,34,40)(H,37,41)
InChIKeyHUGMJIDHYXCDLD-UHFFFAOYSA-N
XLogP5.64
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.47
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-carbamoylphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(4-carbamoylphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 118392887) is N-[3-(4-carbamoylphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(4-carbamoylphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(4-carbamoylphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is NC(=O)c1ccc(-c2cc(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)n(-c3ccc(F)cc3)n2)cc1.
What is the InChIKey of N-[3-(4-carbamoylphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is HUGMJIDHYXCDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F5N6O2/c29-17-6-8-18(9-7-17)39-24(14-23(38-39)15-2-4-16(5-3-15)25(34)40)37-27(41)20-12-19(26-35-10-1-11-36-26)21(13-22(20)30)28(31,32)33/h1-14H,(H2,34,40)(H,37,41).
What are the key properties of N-[3-(4-carbamoylphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
N-[3-(4-carbamoylphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 564.47 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-carbamoylphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118392887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).