2-amino-N-but-3-yn-2-yl-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide

C22H19F3N4O — CID 156830381

IUPAC2-amino-N-but-3-yn-2-yl-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
SMILESC#CC(C)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2nc(N)c(C)cc2c1
InChIInChI=1S/C22H19F3N4O/c1-4-14(3)29(12-18-7-6-17(11-27-18)22(23,24)25)21(30)15-5-8-19-16(10-15)9-13(2)20(26)28-19/h1,5-11,14H,12H2,2-3H3,(H2,26,28)
InChIKeyCTDIMSIVGLRHRB-UHFFFAOYSA-N
MW412.42 g/mol
LogP4.20
Rot. Bonds4

About 2-amino-N-but-3-yn-2-yl-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide

2-amino-N-but-3-yn-2-yl-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (PubChem CID 156830381) has the molecular formula C22H19F3N4O and a molecular weight of 412.42 g/mol. Its IUPAC name is 2-amino-N-but-3-yn-2-yl-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.

Molecular Properties

Compound Name2-amino-N-but-3-yn-2-yl-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
PubChem CID156830381
Molecular FormulaC22H19F3N4O
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name2-amino-N-but-3-yn-2-yl-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
SMILESC#CC(C)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2nc(N)c(C)cc2c1
InChIInChI=1S/C22H19F3N4O/c1-4-14(3)29(12-18-7-6-17(11-27-18)22(23,24)25)21(30)15-5-8-19-16(10-15)9-13(2)20(26)28-19/h1,5-11,14H,12H2,2-3H3,(H2,26,28)
InChIKeyCTDIMSIVGLRHRB-UHFFFAOYSA-N
XLogP4.20
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-but-3-yn-2-yl-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The IUPAC name of 2-amino-N-but-3-yn-2-yl-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (CID 156830381) is 2-amino-N-but-3-yn-2-yl-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.
What is the SMILES notation for 2-amino-N-but-3-yn-2-yl-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The canonical SMILES for 2-amino-N-but-3-yn-2-yl-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is C#CC(C)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2nc(N)c(C)cc2c1.
What is the InChIKey of 2-amino-N-but-3-yn-2-yl-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The InChIKey is CTDIMSIVGLRHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O/c1-4-14(3)29(12-18-7-6-17(11-27-18)22(23,24)25)21(30)15-5-8-19-16(10-15)9-13(2)20(26)28-19/h1,5-11,14H,12H2,2-3H3,(H2,26,28).
What are the key properties of 2-amino-N-but-3-yn-2-yl-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
2-amino-N-but-3-yn-2-yl-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide has a molecular weight of 412.42 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-but-3-yn-2-yl-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is sourced from PubChem (CID 156830381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).