2-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-(1,3-oxazol-2-yl)quinoline-3-carbonitrile

C26H23F3N8O2 — CID 134264231

IUPAC2-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-(1,3-oxazol-2-yl)quinoline-3-carbonitrile
SMILESC[C@@H]1CN(c2nc3cc(-c4ncco4)ccc3cc2C#N)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C26H23F3N8O2/c1-15-13-35(22-18(12-30)10-16-2-3-17(11-20(16)32-22)23-31-5-9-39-23)6-4-19(15)24(38)36-7-8-37-21(14-36)33-34-25(37)26(27,28)29/h2-3,5,9-11,15,19H,4,6-8,13-14H2,1H3/t15-,19+/m1/s1
InChIKeyLCDIFPRLLOFZCT-BEFAXECRSA-N
MW536.52 g/mol
LogP3.88
Rot. Bonds3

About 2-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-(1,3-oxazol-2-yl)quinoline-3-carbonitrile

2-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-(1,3-oxazol-2-yl)quinoline-3-carbonitrile (PubChem CID 134264231) has the molecular formula C26H23F3N8O2 and a molecular weight of 536.52 g/mol. Its IUPAC name is 2-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-(1,3-oxazol-2-yl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-(1,3-oxazol-2-yl)quinoline-3-carbonitrile
PubChem CID134264231
Molecular FormulaC26H23F3N8O2
Molecular Weight536.52 g/mol
Exact Mass536.19
IUPAC Name2-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-(1,3-oxazol-2-yl)quinoline-3-carbonitrile
SMILESC[C@@H]1CN(c2nc3cc(-c4ncco4)ccc3cc2C#N)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C26H23F3N8O2/c1-15-13-35(22-18(12-30)10-16-2-3-17(11-20(16)32-22)23-31-5-9-39-23)6-4-19(15)24(38)36-7-8-37-21(14-36)33-34-25(37)26(27,28)29/h2-3,5,9-11,15,19H,4,6-8,13-14H2,1H3/t15-,19+/m1/s1
InChIKeyLCDIFPRLLOFZCT-BEFAXECRSA-N
XLogP3.88
TPSA116.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.52
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-(1,3-oxazol-2-yl)quinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-(1,3-oxazol-2-yl)quinoline-3-carbonitrile?
The IUPAC name of 2-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-(1,3-oxazol-2-yl)quinoline-3-carbonitrile (CID 134264231) is 2-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-(1,3-oxazol-2-yl)quinoline-3-carbonitrile.
What is the SMILES notation for 2-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-(1,3-oxazol-2-yl)quinoline-3-carbonitrile?
The canonical SMILES for 2-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-(1,3-oxazol-2-yl)quinoline-3-carbonitrile is C[C@@H]1CN(c2nc3cc(-c4ncco4)ccc3cc2C#N)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 2-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-(1,3-oxazol-2-yl)quinoline-3-carbonitrile?
The InChIKey is LCDIFPRLLOFZCT-BEFAXECRSA-N. The full InChI is InChI=1S/C26H23F3N8O2/c1-15-13-35(22-18(12-30)10-16-2-3-17(11-20(16)32-22)23-31-5-9-39-23)6-4-19(15)24(38)36-7-8-37-21(14-36)33-34-25(37)26(27,28)29/h2-3,5,9-11,15,19H,4,6-8,13-14H2,1H3/t15-,19+/m1/s1.
What are the key properties of 2-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-(1,3-oxazol-2-yl)quinoline-3-carbonitrile?
2-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-(1,3-oxazol-2-yl)quinoline-3-carbonitrile has a molecular weight of 536.52 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]-7-(1,3-oxazol-2-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 134264231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).