4-(1-methoxyethyl)-2-methyl-5-[2-oxo-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propyl]pyridine-3-carbonitrile

C21H19F3N6O2 — CID 164947102

IUPAC4-(1-methoxyethyl)-2-methyl-5-[2-oxo-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propyl]pyridine-3-carbonitrile
SMILESCOC(C)c1c(CC(=O)Cc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc(C)c1C#N
InChIInChI=1S/C21H19F3N6O2/c1-12-17(9-25)19(13(2)32-3)15(11-26-12)8-16(31)6-14-7-18(21(22,23)24)20(27-10-14)30-28-4-5-29-30/h4-5,7,10-11,13H,6,8H2,1-3H3
InChIKeyWAKYPHSOTGOHMY-UHFFFAOYSA-N
MW444.42 g/mol
LogP3.32
Rot. Bonds7

About 4-(1-methoxyethyl)-2-methyl-5-[2-oxo-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propyl]pyridine-3-carbonitrile

4-(1-methoxyethyl)-2-methyl-5-[2-oxo-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propyl]pyridine-3-carbonitrile (PubChem CID 164947102) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is 4-(1-methoxyethyl)-2-methyl-5-[2-oxo-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(1-methoxyethyl)-2-methyl-5-[2-oxo-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propyl]pyridine-3-carbonitrile
PubChem CID164947102
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name4-(1-methoxyethyl)-2-methyl-5-[2-oxo-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propyl]pyridine-3-carbonitrile
SMILESCOC(C)c1c(CC(=O)Cc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc(C)c1C#N
InChIInChI=1S/C21H19F3N6O2/c1-12-17(9-25)19(13(2)32-3)15(11-26-12)8-16(31)6-14-7-18(21(22,23)24)20(27-10-14)30-28-4-5-29-30/h4-5,7,10-11,13H,6,8H2,1-3H3
InChIKeyWAKYPHSOTGOHMY-UHFFFAOYSA-N
XLogP3.32
TPSA106.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(1-methoxyethyl)-2-methyl-5-[2-oxo-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propyl]pyridine-3-carbonitrile with MolForge

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Related Compounds

1-[5-methoxy-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[5-methoxy-4-[(1R)-1-methoxyethyl]-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
CID 165002297
1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[4-(triazol-2-yl)-3-(trifluoromethyl)phenyl]propan-2-one
CID 147913204
1-[7-(2-methoxypropan-2-yl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
CID 159676346
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[5-isocyano-4-(1-methoxyethyl)-3-pyridinyl]propan-2-one
CID 164994358
1-[7-(1-cyclopropyl-1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
CID 148676969
1-[7-[1-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
CID 159796749
1-[5-cyano-4-(cyclopropylmethyl)-6-methyl-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
CID 155708266
1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[4-(1-methoxyethyl)-5-(oxetan-3-yl)-3-pyridinyl]propan-2-one
CID 165065556
1-[3-fluoro-4-(triazol-2-yl)phenyl]-3-[7-[(1S)-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one
CID 147044639
1-[8-[(1R)-1-methoxyethyl]-2-methylimidazo[1,2-b]pyridazin-7-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
CID 156772553
1-[6-(tert-butylamino)-5-methoxy-4-(1-methoxyethyl)-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
CID 155202202
1-[4-(1-methoxyethyl)-5-methyl-6-oxo-1,5-naphthyridin-3-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
CID 156772591

Frequently Asked Questions

What is the IUPAC name of 4-(1-methoxyethyl)-2-methyl-5-[2-oxo-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propyl]pyridine-3-carbonitrile?
The IUPAC name of 4-(1-methoxyethyl)-2-methyl-5-[2-oxo-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propyl]pyridine-3-carbonitrile (CID 164947102) is 4-(1-methoxyethyl)-2-methyl-5-[2-oxo-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(1-methoxyethyl)-2-methyl-5-[2-oxo-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propyl]pyridine-3-carbonitrile?
The canonical SMILES for 4-(1-methoxyethyl)-2-methyl-5-[2-oxo-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propyl]pyridine-3-carbonitrile is COC(C)c1c(CC(=O)Cc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc(C)c1C#N.
What is the InChIKey of 4-(1-methoxyethyl)-2-methyl-5-[2-oxo-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propyl]pyridine-3-carbonitrile?
The InChIKey is WAKYPHSOTGOHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c1-12-17(9-25)19(13(2)32-3)15(11-26-12)8-16(31)6-14-7-18(21(22,23)24)20(27-10-14)30-28-4-5-29-30/h4-5,7,10-11,13H,6,8H2,1-3H3.
What are the key properties of 4-(1-methoxyethyl)-2-methyl-5-[2-oxo-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propyl]pyridine-3-carbonitrile?
4-(1-methoxyethyl)-2-methyl-5-[2-oxo-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propyl]pyridine-3-carbonitrile has a molecular weight of 444.42 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methoxyethyl)-2-methyl-5-[2-oxo-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propyl]pyridine-3-carbonitrile is sourced from PubChem (CID 164947102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).