7-ethoxy-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]quinoline-3-carbonitrile

C25H26F3N7O2 — CID 134264300

IUPAC7-ethoxy-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]quinoline-3-carbonitrile
SMILESCCOc1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)c(C#N)cnc2c1
InChIInChI=1S/C25H26F3N7O2/c1-3-37-17-4-5-19-20(10-17)30-12-16(11-29)22(19)33-7-6-18(15(2)13-33)23(36)34-8-9-35-21(14-34)31-32-24(35)25(26,27)28/h4-5,10,12,15,18H,3,6-9,13-14H2,1-2H3/t15-,18+/m1/s1
InChIKeyXAZHWVZMIOFWFG-QAPCUYQASA-N
MW513.52 g/mol
LogP3.62
Rot. Bonds4

About 7-ethoxy-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]quinoline-3-carbonitrile

7-ethoxy-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]quinoline-3-carbonitrile (PubChem CID 134264300) has the molecular formula C25H26F3N7O2 and a molecular weight of 513.52 g/mol. Its IUPAC name is 7-ethoxy-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]quinoline-3-carbonitrile.

Molecular Properties

Compound Name7-ethoxy-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]quinoline-3-carbonitrile
PubChem CID134264300
Molecular FormulaC25H26F3N7O2
Molecular Weight513.52 g/mol
Exact Mass513.21
IUPAC Name7-ethoxy-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]quinoline-3-carbonitrile
SMILESCCOc1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)c(C#N)cnc2c1
InChIInChI=1S/C25H26F3N7O2/c1-3-37-17-4-5-19-20(10-17)30-12-16(11-29)22(19)33-7-6-18(15(2)13-33)23(36)34-8-9-35-21(14-34)31-32-24(35)25(26,27)28/h4-5,10,12,15,18H,3,6-9,13-14H2,1-2H3/t15-,18+/m1/s1
InChIKeyXAZHWVZMIOFWFG-QAPCUYQASA-N
XLogP3.62
TPSA100.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-ethoxy-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]quinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-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]quinoline-3-carbonitrile?
The IUPAC name of 7-ethoxy-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]quinoline-3-carbonitrile (CID 134264300) is 7-ethoxy-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]quinoline-3-carbonitrile.
What is the SMILES notation for 7-ethoxy-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]quinoline-3-carbonitrile?
The canonical SMILES for 7-ethoxy-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]quinoline-3-carbonitrile is CCOc1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)c(C#N)cnc2c1.
What is the InChIKey of 7-ethoxy-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]quinoline-3-carbonitrile?
The InChIKey is XAZHWVZMIOFWFG-QAPCUYQASA-N. The full InChI is InChI=1S/C25H26F3N7O2/c1-3-37-17-4-5-19-20(10-17)30-12-16(11-29)22(19)33-7-6-18(15(2)13-33)23(36)34-8-9-35-21(14-34)31-32-24(35)25(26,27)28/h4-5,10,12,15,18H,3,6-9,13-14H2,1-2H3/t15-,18+/m1/s1.
What are the key properties of 7-ethoxy-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]quinoline-3-carbonitrile?
7-ethoxy-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]quinoline-3-carbonitrile has a molecular weight of 513.52 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-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]quinoline-3-carbonitrile is sourced from PubChem (CID 134264300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).