4-(1-methylpyrazol-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide

C20H20F3N5O2 — CID 123400501

IUPAC4-(1-methylpyrazol-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide
SMILESCn1cc(-c2cc(C(N)=O)nc3cc(CN4CCOC(C(F)(F)F)C4)ccc23)cn1
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)
InChIKeyPUIAIYDBFPDZPF-UHFFFAOYSA-N
MW419.41 g/mol
LogP2.50
Rot. Bonds4

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

4-(1-methylpyrazol-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide (PubChem CID 123400501) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide
PubChem CID123400501
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Name4-(1-methylpyrazol-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide
SMILESCn1cc(-c2cc(C(N)=O)nc3cc(CN4CCOC(C(F)(F)F)C4)ccc23)cn1
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)
InChIKeyPUIAIYDBFPDZPF-UHFFFAOYSA-N
XLogP2.50
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide?
The IUPAC name of 4-(1-methylpyrazol-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide (CID 123400501) is 4-(1-methylpyrazol-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide.
What is the SMILES notation for 4-(1-methylpyrazol-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide is Cn1cc(-c2cc(C(N)=O)nc3cc(CN4CCOC(C(F)(F)F)C4)ccc23)cn1.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide?
The InChIKey is PUIAIYDBFPDZPF-UHFFFAOYSA-N. 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).
What are the key properties of 4-(1-methylpyrazol-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide?
4-(1-methylpyrazol-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide has a molecular weight of 419.41 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazol-4-yl)-7-[[2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide is sourced from PubChem (CID 123400501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).