3-[[5-bromo-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]benzamide

C15H10BrF3N6O — CID 59353209

IUPAC3-[[5-bromo-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1cccc(Nc2ncc(Br)c(-n3ccc(C(F)(F)F)n3)n2)c1
InChIInChI=1S/C15H10BrF3N6O/c16-10-7-21-14(22-9-3-1-2-8(6-9)12(20)26)23-13(10)25-5-4-11(24-25)15(17,18)19/h1-7H,(H2,20,26)(H,21,22,23)
InChIKeyTZKKGAOTMNHJNG-UHFFFAOYSA-N
MW427.18 g/mol
LogP3.29
Rot. Bonds4

About 3-[[5-bromo-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]benzamide

3-[[5-bromo-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]benzamide (PubChem CID 59353209) has the molecular formula C15H10BrF3N6O and a molecular weight of 427.18 g/mol. Its IUPAC name is 3-[[5-bromo-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-[[5-bromo-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]benzamide
PubChem CID59353209
Molecular FormulaC15H10BrF3N6O
Molecular Weight427.18 g/mol
Exact Mass426.01
IUPAC Name3-[[5-bromo-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1cccc(Nc2ncc(Br)c(-n3ccc(C(F)(F)F)n3)n2)c1
InChIInChI=1S/C15H10BrF3N6O/c16-10-7-21-14(22-9-3-1-2-8(6-9)12(20)26)23-13(10)25-5-4-11(24-25)15(17,18)19/h1-7H,(H2,20,26)(H,21,22,23)
InChIKeyTZKKGAOTMNHJNG-UHFFFAOYSA-N
XLogP3.29
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.18
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(3-acetylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59353743
5-bromo-N-(3-fluoro-5-methoxyphenyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine
CID 59354696
methyl 5-[2-(3-acetylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-methoxypyridine-3-carboxylate
CID 59353891
(E)-3-[3-[2-(3-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 59353908
ethyl 5-[2-(3-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354710
5-[2-(3-carbamoylanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59354199
3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 129010764
ethyl (E)-3-[3-[2-(3,5-dimethylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate
CID 59353197
5-[2-(1,3-benzodioxol-5-ylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59353875
3-[[4-(2-bromo-5-hydroxyanilino)pyrimidin-2-yl]amino]benzamide
CID 25138016
3-[3-[2-(2,3-dihydro-1H-inden-5-ylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 68647141
(E)-3-[3-[2-(2,3-dihydro-1H-inden-5-ylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 59353633

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-[[5-bromo-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]benzamide (CID 59353209) is 3-[[5-bromo-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-[[5-bromo-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-[[5-bromo-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]benzamide is NC(=O)c1cccc(Nc2ncc(Br)c(-n3ccc(C(F)(F)F)n3)n2)c1.
What is the InChIKey of 3-[[5-bromo-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]benzamide?
The InChIKey is TZKKGAOTMNHJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3N6O/c16-10-7-21-14(22-9-3-1-2-8(6-9)12(20)26)23-13(10)25-5-4-11(24-25)15(17,18)19/h1-7H,(H2,20,26)(H,21,22,23).
What are the key properties of 3-[[5-bromo-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]benzamide?
3-[[5-bromo-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]benzamide has a molecular weight of 427.18 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 59353209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).