methyl 4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-1-[(4-cyanophenyl)methyl]pyrazole-5-carboxylate

C24H15BrF3N5O3 — CID 118689674

IUPACmethyl 4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-1-[(4-cyanophenyl)methyl]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc(C(F)(F)F)nc3ccc(Br)cc23)cnn1Cc1ccc(C#N)cc1
InChIInChI=1S/C24H15BrF3N5O3/c1-36-23(35)21-19(11-30-33(21)12-14-4-2-13(10-29)3-5-14)32-22(34)17-9-20(24(26,27)28)31-18-7-6-15(25)8-16(17)18/h2-9,11H,12H2,1H3,(H,32,34)
InChIKeyFYXAPNSANSQZCU-UHFFFAOYSA-N
MW558.31 g/mol
LogP5.17
Rot. Bonds5

About methyl 4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-1-[(4-cyanophenyl)methyl]pyrazole-5-carboxylate

methyl 4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-1-[(4-cyanophenyl)methyl]pyrazole-5-carboxylate (PubChem CID 118689674) has the molecular formula C24H15BrF3N5O3 and a molecular weight of 558.31 g/mol. Its IUPAC name is methyl 4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-1-[(4-cyanophenyl)methyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-1-[(4-cyanophenyl)methyl]pyrazole-5-carboxylate
PubChem CID118689674
Molecular FormulaC24H15BrF3N5O3
Molecular Weight558.31 g/mol
Exact Mass557.03
IUPAC Namemethyl 4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-1-[(4-cyanophenyl)methyl]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc(C(F)(F)F)nc3ccc(Br)cc23)cnn1Cc1ccc(C#N)cc1
InChIInChI=1S/C24H15BrF3N5O3/c1-36-23(35)21-19(11-30-33(21)12-14-4-2-13(10-29)3-5-14)32-22(34)17-9-20(24(26,27)28)31-18-7-6-15(25)8-16(17)18/h2-9,11H,12H2,1H3,(H,32,34)
InChIKeyFYXAPNSANSQZCU-UHFFFAOYSA-N
XLogP5.17
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.31
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-1-[(4-cyanophenyl)methyl]pyrazole-5-carboxylate?
The IUPAC name of methyl 4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-1-[(4-cyanophenyl)methyl]pyrazole-5-carboxylate (CID 118689674) is methyl 4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-1-[(4-cyanophenyl)methyl]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-1-[(4-cyanophenyl)methyl]pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-1-[(4-cyanophenyl)methyl]pyrazole-5-carboxylate is COC(=O)c1c(NC(=O)c2cc(C(F)(F)F)nc3ccc(Br)cc23)cnn1Cc1ccc(C#N)cc1.
What is the InChIKey of methyl 4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-1-[(4-cyanophenyl)methyl]pyrazole-5-carboxylate?
The InChIKey is FYXAPNSANSQZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrF3N5O3/c1-36-23(35)21-19(11-30-33(21)12-14-4-2-13(10-29)3-5-14)32-22(34)17-9-20(24(26,27)28)31-18-7-6-15(25)8-16(17)18/h2-9,11H,12H2,1H3,(H,32,34).
What are the key properties of methyl 4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-1-[(4-cyanophenyl)methyl]pyrazole-5-carboxylate?
methyl 4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-1-[(4-cyanophenyl)methyl]pyrazole-5-carboxylate has a molecular weight of 558.31 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-1-[(4-cyanophenyl)methyl]pyrazole-5-carboxylate is sourced from PubChem (CID 118689674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).