4-[(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 134264236

IUPAC4-[(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(c2c(C#N)cnc3cc(-c4ncco4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C26H23F3N8O2/c1-15-13-35(22-17(11-30)12-32-20-10-16(2-3-19(20)22)23-31-5-9-39-23)6-4-18(15)24(38)36-7-8-37-21(14-36)33-34-25(37)26(27,28)29/h2-3,5,9-10,12,15,18H,4,6-8,13-14H2,1H3/t15-,18+/m1/s1
InChIKeyLJHUQGKGYAZOOJ-QAPCUYQASA-N
MW536.52 g/mol
LogP3.88
Rot. Bonds3

About 4-[(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

4-[(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 134264236) has the molecular formula C26H23F3N8O2 and a molecular weight of 536.52 g/mol. Its IUPAC name is 4-[(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 Name4-[(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 CID134264236
Molecular FormulaC26H23F3N8O2
Molecular Weight536.52 g/mol
Exact Mass536.19
IUPAC Name4-[(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(c2c(C#N)cnc3cc(-c4ncco4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C26H23F3N8O2/c1-15-13-35(22-17(11-30)12-32-20-10-16(2-3-19(20)22)23-31-5-9-39-23)6-4-18(15)24(38)36-7-8-37-21(14-36)33-34-25(37)26(27,28)29/h2-3,5,9-10,12,15,18H,4,6-8,13-14H2,1H3/t15-,18+/m1/s1
InChIKeyLJHUQGKGYAZOOJ-QAPCUYQASA-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

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Frequently Asked Questions

What is the IUPAC name of 4-[(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 4-[(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 134264236) is 4-[(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 4-[(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 4-[(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(c2c(C#N)cnc3cc(-c4ncco4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 4-[(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 LJHUQGKGYAZOOJ-QAPCUYQASA-N. The full InChI is InChI=1S/C26H23F3N8O2/c1-15-13-35(22-17(11-30)12-32-20-10-16(2-3-19(20)22)23-31-5-9-39-23)6-4-18(15)24(38)36-7-8-37-21(14-36)33-34-25(37)26(27,28)29/h2-3,5,9-10,12,15,18H,4,6-8,13-14H2,1H3/t15-,18+/m1/s1.
What are the key properties of 4-[(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?
4-[(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 4-[(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 134264236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).