7-[[6-chloro-3-(trifluoromethyl)pyridazin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide

C20H14ClF3N6O — CID 129081743

IUPAC7-[[6-chloro-3-(trifluoromethyl)pyridazin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide
SMILESCn1cc(-c2cc(C(N)=O)nc3cc(Cc4cc(Cl)nnc4C(F)(F)F)ccc23)cn1
InChIInChI=1S/C20H14ClF3N6O/c1-30-9-12(8-26-30)14-7-16(19(25)31)27-15-5-10(2-3-13(14)15)4-11-6-17(21)28-29-18(11)20(22,23)24/h2-3,5-9H,4H2,1H3,(H2,25,31)
InChIKeyBWGSLIZOWXYYQL-UHFFFAOYSA-N
MW446.82 g/mol
LogP3.79
Rot. Bonds4

About 7-[[6-chloro-3-(trifluoromethyl)pyridazin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide

7-[[6-chloro-3-(trifluoromethyl)pyridazin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide (PubChem CID 129081743) has the molecular formula C20H14ClF3N6O and a molecular weight of 446.82 g/mol. Its IUPAC name is 7-[[6-chloro-3-(trifluoromethyl)pyridazin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide.

Molecular Properties

Compound Name7-[[6-chloro-3-(trifluoromethyl)pyridazin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide
PubChem CID129081743
Molecular FormulaC20H14ClF3N6O
Molecular Weight446.82 g/mol
Exact Mass446.09
IUPAC Name7-[[6-chloro-3-(trifluoromethyl)pyridazin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide
SMILESCn1cc(-c2cc(C(N)=O)nc3cc(Cc4cc(Cl)nnc4C(F)(F)F)ccc23)cn1
InChIInChI=1S/C20H14ClF3N6O/c1-30-9-12(8-26-30)14-7-16(19(25)31)27-15-5-10(2-3-13(14)15)4-11-6-17(21)28-29-18(11)20(22,23)24/h2-3,5-9H,4H2,1H3,(H2,25,31)
InChIKeyBWGSLIZOWXYYQL-UHFFFAOYSA-N
XLogP3.79
TPSA99.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.82
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[6-chloro-3-(trifluoromethyl)pyridazin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide?
The IUPAC name of 7-[[6-chloro-3-(trifluoromethyl)pyridazin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide (CID 129081743) is 7-[[6-chloro-3-(trifluoromethyl)pyridazin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide.
What is the SMILES notation for 7-[[6-chloro-3-(trifluoromethyl)pyridazin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide?
The canonical SMILES for 7-[[6-chloro-3-(trifluoromethyl)pyridazin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide is Cn1cc(-c2cc(C(N)=O)nc3cc(Cc4cc(Cl)nnc4C(F)(F)F)ccc23)cn1.
What is the InChIKey of 7-[[6-chloro-3-(trifluoromethyl)pyridazin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide?
The InChIKey is BWGSLIZOWXYYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N6O/c1-30-9-12(8-26-30)14-7-16(19(25)31)27-15-5-10(2-3-13(14)15)4-11-6-17(21)28-29-18(11)20(22,23)24/h2-3,5-9H,4H2,1H3,(H2,25,31).
What are the key properties of 7-[[6-chloro-3-(trifluoromethyl)pyridazin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide?
7-[[6-chloro-3-(trifluoromethyl)pyridazin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide has a molecular weight of 446.82 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[6-chloro-3-(trifluoromethyl)pyridazin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide is sourced from PubChem (CID 129081743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).