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

C20H16BrF3N6O — CID 118678528

IUPAC6-bromo-N-[3-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCc1nn(Cc2ccn(C)n2)cc1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
InChIInChI=1S/C20H16BrF3N6O/c1-11-17(10-30(27-11)9-13-5-6-29(2)28-13)26-19(31)15-8-18(20(22,23)24)25-16-4-3-12(21)7-14(15)16/h3-8,10H,9H2,1-2H3,(H,26,31)
InChIKeyRAAIKIINDNDBBH-UHFFFAOYSA-N
MW493.29 g/mol
LogP4.56
Rot. Bonds4

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

6-bromo-N-[3-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (PubChem CID 118678528) has the molecular formula C20H16BrF3N6O and a molecular weight of 493.29 g/mol. Its IUPAC name is 6-bromo-N-[3-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[3-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
PubChem CID118678528
Molecular FormulaC20H16BrF3N6O
Molecular Weight493.29 g/mol
Exact Mass492.05
IUPAC Name6-bromo-N-[3-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
SMILESCc1nn(Cc2ccn(C)n2)cc1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
InChIInChI=1S/C20H16BrF3N6O/c1-11-17(10-30(27-11)9-13-5-6-29(2)28-13)26-19(31)15-8-18(20(22,23)24)25-16-4-3-12(21)7-14(15)16/h3-8,10H,9H2,1-2H3,(H,26,31)
InChIKeyRAAIKIINDNDBBH-UHFFFAOYSA-N
XLogP4.56
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.29
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[3-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The IUPAC name of 6-bromo-N-[3-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (CID 118678528) is 6-bromo-N-[3-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[3-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-[3-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is Cc1nn(Cc2ccn(C)n2)cc1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-N-[3-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
The InChIKey is RAAIKIINDNDBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF3N6O/c1-11-17(10-30(27-11)9-13-5-6-29(2)28-13)26-19(31)15-8-18(20(22,23)24)25-16-4-3-12(21)7-14(15)16/h3-8,10H,9H2,1-2H3,(H,26,31).
What are the key properties of 6-bromo-N-[3-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?
6-bromo-N-[3-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide has a molecular weight of 493.29 g/mol, XLogP of 4.56, 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-[(1-methylpyrazol-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is sourced from PubChem (CID 118678528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).