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

C22H19F3N4O — CID 156830876

IUPAC2-amino-N-but-3-ynyl-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
SMILESC#CCCN(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2nc(N)c(C)cc2c1
InChIInChI=1S/C22H19F3N4O/c1-3-4-9-29(13-18-7-6-17(12-27-18)22(23,24)25)21(30)15-5-8-19-16(11-15)10-14(2)20(26)28-19/h1,5-8,10-12H,4,9,13H2,2H3,(H2,26,28)
InChIKeyMNWBGPFUUIVSKU-UHFFFAOYSA-N
MW412.42 g/mol
LogP4.20
Rot. Bonds5

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

2-amino-N-but-3-ynyl-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (PubChem CID 156830876) has the molecular formula C22H19F3N4O and a molecular weight of 412.42 g/mol. Its IUPAC name is 2-amino-N-but-3-ynyl-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.

Molecular Properties

Compound Name2-amino-N-but-3-ynyl-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
PubChem CID156830876
Molecular FormulaC22H19F3N4O
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name2-amino-N-but-3-ynyl-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
SMILESC#CCCN(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2nc(N)c(C)cc2c1
InChIInChI=1S/C22H19F3N4O/c1-3-4-9-29(13-18-7-6-17(12-27-18)22(23,24)25)21(30)15-5-8-19-16(11-15)10-14(2)20(26)28-19/h1,5-8,10-12H,4,9,13H2,2H3,(H2,26,28)
InChIKeyMNWBGPFUUIVSKU-UHFFFAOYSA-N
XLogP4.20
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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'}

Analyze 2-amino-N-but-3-ynyl-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-amino-N-but-3-yn-2-yl-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 156830381
2-amino-N-[(2,6-difluorophenyl)methyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 156830825
2-amino-3-methyl-N-(oxan-4-ylmethyl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 156830258
2-amino-3-methyl-N-[(3R)-3-pyrazol-1-ylbutyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 166710055
2-amino-N-[(2R,3R)-3-hydroxybutan-2-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 156830926
2-amino-3-methyl-N-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 156830433
2-amino-N-[(1R,2R)-4,4-difluoro-2-hydroxycyclopentyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 156830684
2-amino-N-[(3R,4S)-3-hydroxyoxan-4-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 156830326
2-amino-3-methyl-N-[(1R,3S)-3-methyl-2,3-dihydro-1H-inden-1-yl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 156830402
2-amino-N-[1-(5-fluoro-2-pyridinyl)ethyl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 166710064
2-amino-3-methyl-N-[(1S,4R)-4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 156830050
2-amino-3-methyl-N-[(2R,3S)-3-pyrazol-1-ylbutan-2-yl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
CID 156830599

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-but-3-ynyl-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The IUPAC name of 2-amino-N-but-3-ynyl-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (CID 156830876) is 2-amino-N-but-3-ynyl-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.
What is the SMILES notation for 2-amino-N-but-3-ynyl-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The canonical SMILES for 2-amino-N-but-3-ynyl-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is C#CCCN(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2nc(N)c(C)cc2c1.
What is the InChIKey of 2-amino-N-but-3-ynyl-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The InChIKey is MNWBGPFUUIVSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O/c1-3-4-9-29(13-18-7-6-17(12-27-18)22(23,24)25)21(30)15-5-8-19-16(11-15)10-14(2)20(26)28-19/h1,5-8,10-12H,4,9,13H2,2H3,(H2,26,28).
What are the key properties of 2-amino-N-but-3-ynyl-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
2-amino-N-but-3-ynyl-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide has a molecular weight of 412.42 g/mol, XLogP of 4.20, 5 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-ynyl-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is sourced from PubChem (CID 156830876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).