4-(2-methyl-1H-pyrazol-2-ium-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide

C20H21F3N5O2+ — CID 148973379

IUPAC4-(2-methyl-1H-pyrazol-2-ium-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide
SMILESC[n+]1cc(-c2cc(C(N)=O)nc3cc(CN4CCOC(C(F)(F)F)C4)ccc23)c[nH]1
InChIInChI=1S/C20H20F3N5O2/c1-27-10-13(8-25-27)15-7-17(19(24)29)26-16-6-12(2-3-14(15)16)9-28-4-5-30-18(11-28)20(21,22)23/h2-3,6-8,10,18H,4-5,9,11H2,1H3,(H2,24,29)/p+1
InChIKeyPUIAIYDBFPDZPF-UHFFFAOYSA-O
MW420.42 g/mol
LogP1.92
Rot. Bonds4

About 4-(2-methyl-1H-pyrazol-2-ium-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide

4-(2-methyl-1H-pyrazol-2-ium-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide (PubChem CID 148973379) has the molecular formula C20H21F3N5O2+ and a molecular weight of 420.42 g/mol. Its IUPAC name is 4-(2-methyl-1H-pyrazol-2-ium-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide.

Molecular Properties

Compound Name4-(2-methyl-1H-pyrazol-2-ium-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide
PubChem CID148973379
Molecular FormulaC20H21F3N5O2+
Molecular Weight420.42 g/mol
Exact Mass420.16
IUPAC Name4-(2-methyl-1H-pyrazol-2-ium-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide
SMILESC[n+]1cc(-c2cc(C(N)=O)nc3cc(CN4CCOC(C(F)(F)F)C4)ccc23)c[nH]1
InChIInChI=1S/C20H20F3N5O2/c1-27-10-13(8-25-27)15-7-17(19(24)29)26-16-6-12(2-3-14(15)16)9-28-4-5-30-18(11-28)20(21,22)23/h2-3,6-8,10,18H,4-5,9,11H2,1H3,(H2,24,29)/p+1
InChIKeyPUIAIYDBFPDZPF-UHFFFAOYSA-O
XLogP1.92
TPSA88.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Quinoline derivative 6
CID 89554734
4-(1-methylpyrazol-4-yl)-7-[[(2~{S})-2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide
CID 117641885
[5-Amino-8-[4-(1-methylpyrazol-4-yl)phenyl]-1,6-naphthyridin-2-yl]-(3-methoxyazetidin-1-yl)methanone
CID 118660867
N-methyl-8-[4-(1-methylpyrazol-4-yl)phenyl]-1,6-naphthyridine-2-carboxamide
CID 118660644
8-[4-(1-Methylpyrazol-4-yl)phenyl]-1,6-naphthyridine-2-carboxamide
CID 118660845
(S)-8-Fluoro-4-(1-methyl-1H-pyrazol-4-yl)-7-((2-(trifluoromethyl)morpholino)methyl)quinoline-2-carboxamide
CID 89545211
N-(2-methoxyethyl)-4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzamide
CID 10157758
2-morpholin-1-yl-N-{4-[4-(3-pyridin-2-yl-1H-pyrazol-4-yl)-pyridin-2-yl]phenyl}acetamide
CID 10158539
N-(1-methylpiperidin-4-yl)-4-[4-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]benzamide
CID 56666496
N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-(pyridin-3-yl)-1H-indazole-3-carboxamide
CID 71714628
Wgy5L2V9GM
CID 89545222
N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-(6-methylpyridin-3-yl)-1H-indazole-3-carboxamide
CID 89777948

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1H-pyrazol-2-ium-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide?
The IUPAC name of 4-(2-methyl-1H-pyrazol-2-ium-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide (CID 148973379) is 4-(2-methyl-1H-pyrazol-2-ium-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide.
What is the SMILES notation for 4-(2-methyl-1H-pyrazol-2-ium-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide?
The canonical SMILES for 4-(2-methyl-1H-pyrazol-2-ium-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide is C[n+]1cc(-c2cc(C(N)=O)nc3cc(CN4CCOC(C(F)(F)F)C4)ccc23)c[nH]1.
What is the InChIKey of 4-(2-methyl-1H-pyrazol-2-ium-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide?
The InChIKey is PUIAIYDBFPDZPF-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20F3N5O2/c1-27-10-13(8-25-27)15-7-17(19(24)29)26-16-6-12(2-3-14(15)16)9-28-4-5-30-18(11-28)20(21,22)23/h2-3,6-8,10,18H,4-5,9,11H2,1H3,(H2,24,29)/p+1.
What are the key properties of 4-(2-methyl-1H-pyrazol-2-ium-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide?
4-(2-methyl-1H-pyrazol-2-ium-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide has a molecular weight of 420.42 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1H-pyrazol-2-ium-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide is sourced from PubChem (CID 148973379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).