6-bromo-N-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide

C20H15BrF3N5O2 — CID 118678489

IUPAC6-bromo-N-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCc1cc(Cn2cc(NC(=O)c3cc(C(F)(F)F)nc4ccc(Br)cc34)c(C)n2)no1
InChIInChI=1S/C20H15BrF3N5O2/c1-10-5-13(28-31-10)8-29-9-17(11(2)27-29)26-19(30)15-7-18(20(22,23)24)25-16-4-3-12(21)6-14(15)16/h3-7,9H,8H2,1-2H3,(H,26,30)
InChIKeyTWXMJKTWEDCJFO-UHFFFAOYSA-N
MW494.27 g/mol
LogP5.12
Rot. Bonds4

About 6-bromo-N-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide

6-bromo-N-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (PubChem CID 118678489) has the molecular formula C20H15BrF3N5O2 and a molecular weight of 494.27 g/mol. Its IUPAC name is 6-bromo-N-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
PubChem CID118678489
Molecular FormulaC20H15BrF3N5O2
Molecular Weight494.27 g/mol
Exact Mass493.04
IUPAC Name6-bromo-N-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCc1cc(Cn2cc(NC(=O)c3cc(C(F)(F)F)nc4ccc(Br)cc34)c(C)n2)no1
InChIInChI=1S/C20H15BrF3N5O2/c1-10-5-13(28-31-10)8-29-9-17(11(2)27-29)26-19(30)15-7-18(20(22,23)24)25-16-4-3-12(21)6-14(15)16/h3-7,9H,8H2,1-2H3,(H,26,30)
InChIKeyTWXMJKTWEDCJFO-UHFFFAOYSA-N
XLogP5.12
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.27
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-N-(2-phenylpyrazolo[1,5-a]pyridin-6-yl)-2,1-benzoxazole-3-carboxamide
CID 165415078
4-bromo-3-methyl-N-(2-phenylpyrazolo[1,5-a]pyridin-6-yl)-1,2-oxazole-5-carboxamide
CID 165415081
5-(2-fluorophenyl)-N-[1-[[4-(trifluoromethyl)pyridin-3-yl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide
CID 146220493
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]quinoxaline-5-carboxamide
CID 57422305
5-prop-1-en-2-yl-N-[1-[[4-(trifluoromethyl)pyridin-3-yl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide
CID 146220534
5-phenyl-N-[1-[[4-(trifluoromethyl)pyridin-3-yl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide
CID 146220677
5-pyridin-4-yl-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide
CID 147115441
N~4~-(3,5-Dimethyl-4-isoxazolyl)-2-(1-ethyl-3-methyl-1H-pyrazol-4-YL)-4-quinolinecarboxamide
CID 19584399
7-fluoro-2-(1-isopropyl-1H-pyrazol-4-yl)-N-methyl-N-[(3-methylisoxazol-5-yl)methyl]quinoline-4-carboxamide
CID 46999758
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(pyrazolo[1,5-a]pyridine-3-carbonylamino)ethyl]-1,2-oxazole-5-carboxamide
CID 68071736
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-[1-(pyrazolo[1,5-a]pyridine-3-carbonylamino)ethyl]-1,2-oxazole-5-carboxamide
CID 77453743
6-bromo-N-[3,5-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118171333

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The IUPAC name of 6-bromo-N-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (CID 118678489) is 6-bromo-N-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is Cc1cc(Cn2cc(NC(=O)c3cc(C(F)(F)F)nc4ccc(Br)cc34)c(C)n2)no1.
What is the InChIKey of 6-bromo-N-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The InChIKey is TWXMJKTWEDCJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF3N5O2/c1-10-5-13(28-31-10)8-29-9-17(11(2)27-29)26-19(30)15-7-18(20(22,23)24)25-16-4-3-12(21)6-14(15)16/h3-7,9H,8H2,1-2H3,(H,26,30).
What are the key properties of 6-bromo-N-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
6-bromo-N-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide has a molecular weight of 494.27 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is sourced from PubChem (CID 118678489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).