2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-fluorophenoxy)-5-pyridin-3-yloxyphenyl]acetamide

C24H17BrF4N4O3 — CID 1046561

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-fluorophenoxy)-5-pyridin-3-yloxyphenyl]acetamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1cc(Oc2ccc(F)cc2)cc(Oc2cccnc2)c1
InChIInChI=1S/C24H17BrF4N4O3/c1-14-22(25)23(24(27,28)29)32-33(14)13-21(34)31-16-9-19(35-17-6-4-15(26)5-7-17)11-20(10-16)36-18-3-2-8-30-12-18/h2-12H,13H2,1H3,(H,31,34)
InChIKeyOCSIWKYFHBXYSX-UHFFFAOYSA-N
MW565.32 g/mol
LogP6.73
Rot. Bonds7

About 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-fluorophenoxy)-5-pyridin-3-yloxyphenyl]acetamide

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-fluorophenoxy)-5-pyridin-3-yloxyphenyl]acetamide (PubChem CID 1046561) has the molecular formula C24H17BrF4N4O3 and a molecular weight of 565.32 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-fluorophenoxy)-5-pyridin-3-yloxyphenyl]acetamide.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-fluorophenoxy)-5-pyridin-3-yloxyphenyl]acetamide
PubChem CID1046561
Molecular FormulaC24H17BrF4N4O3
Molecular Weight565.32 g/mol
Exact Mass564.04
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-fluorophenoxy)-5-pyridin-3-yloxyphenyl]acetamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1cc(Oc2ccc(F)cc2)cc(Oc2cccnc2)c1
InChIInChI=1S/C24H17BrF4N4O3/c1-14-22(25)23(24(27,28)29)32-33(14)13-21(34)31-16-9-19(35-17-6-4-15(26)5-7-17)11-20(10-16)36-18-3-2-8-30-12-18/h2-12H,13H2,1H3,(H,31,34)
InChIKeyOCSIWKYFHBXYSX-UHFFFAOYSA-N
XLogP6.73
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.32
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 1100794
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CID 2860824
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CID 3259027
CID 3259027
CID 19516724
CID 19516724
CID 19518237
CID 19518237
CID 19519587
CID 19519587
CID 19519883
CID 19519883
CID 19520182
CID 19520182
CID 19522034
CID 19522034
CID 19524141
CID 19524141
CID 19530984
CID 19530984
CID 19532354
CID 19532354

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-fluorophenoxy)-5-pyridin-3-yloxyphenyl]acetamide?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-fluorophenoxy)-5-pyridin-3-yloxyphenyl]acetamide (CID 1046561) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-fluorophenoxy)-5-pyridin-3-yloxyphenyl]acetamide.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-fluorophenoxy)-5-pyridin-3-yloxyphenyl]acetamide?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-fluorophenoxy)-5-pyridin-3-yloxyphenyl]acetamide is Cc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1cc(Oc2ccc(F)cc2)cc(Oc2cccnc2)c1.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-fluorophenoxy)-5-pyridin-3-yloxyphenyl]acetamide?
The InChIKey is OCSIWKYFHBXYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrF4N4O3/c1-14-22(25)23(24(27,28)29)32-33(14)13-21(34)31-16-9-19(35-17-6-4-15(26)5-7-17)11-20(10-16)36-18-3-2-8-30-12-18/h2-12H,13H2,1H3,(H,31,34).
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-fluorophenoxy)-5-pyridin-3-yloxyphenyl]acetamide?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-fluorophenoxy)-5-pyridin-3-yloxyphenyl]acetamide has a molecular weight of 565.32 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-fluorophenoxy)-5-pyridin-3-yloxyphenyl]acetamide is sourced from PubChem (CID 1046561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).