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

C46H42Cl2F6N14O4 — CID 158046621

IUPAC6-chloro-4-[(3S,4R)-3-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile;6-chloro-4-[(3S,4S)-3-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile
SMILESCO[C@@H]1CN(c2c(C#N)cnc3ccc(Cl)cc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.CO[C@@H]1CN(c2c(C#N)cnc3ccc(Cl)cc23)CC[C@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/2C23H21ClF3N7O2/c2*1-36-18-11-32(20-13(9-28)10-29-17-3-2-14(24)8-16(17)20)5-4-15(18)21(35)33-6-7-34-19(12-33)30-31-22(34)23(25,26)27/h2*2-3,8,10,15,18H,4-7,11-12H2,1H3/t15-,18+;15-,18-/m01/s1
InChIKeyFIZJHBXACVYFBN-WDKAVDELSA-N
MW1039.83 g/mol
LogP6.51
Rot. Bonds6

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

6-chloro-4-[(3S,4R)-3-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile;6-chloro-4-[(3S,4S)-3-methoxy-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 158046621) has the molecular formula C46H42Cl2F6N14O4 and a molecular weight of 1039.83 g/mol. Its IUPAC name is 6-chloro-4-[(3S,4R)-3-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile;6-chloro-4-[(3S,4S)-3-methoxy-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 Name6-chloro-4-[(3S,4R)-3-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile;6-chloro-4-[(3S,4S)-3-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile
PubChem CID158046621
Molecular FormulaC46H42Cl2F6N14O4
Molecular Weight1039.83 g/mol
Exact Mass1038.28
IUPAC Name6-chloro-4-[(3S,4R)-3-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile;6-chloro-4-[(3S,4S)-3-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile
SMILESCO[C@@H]1CN(c2c(C#N)cnc3ccc(Cl)cc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.CO[C@@H]1CN(c2c(C#N)cnc3ccc(Cl)cc23)CC[C@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/2C23H21ClF3N7O2/c2*1-36-18-11-32(20-13(9-28)10-29-17-3-2-14(24)8-16(17)20)5-4-15(18)21(35)33-6-7-34-19(12-33)30-31-22(34)23(25,26)27/h2*2-3,8,10,15,18H,4-7,11-12H2,1H3/t15-,18+;15-,18-/m01/s1
InChIKeyFIZJHBXACVYFBN-WDKAVDELSA-N
XLogP6.51
TPSA200.34 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.83
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 6-chloro-4-[(3S,4R)-3-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile;6-chloro-4-[(3S,4S)-3-methoxy-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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Related Compounds

7-(cyclopropylmethoxy)-4-[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 134264834
7-(2,2-difluoroethoxy)-4-[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 166815112
7-(cyclopropylmethoxy)-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 134275671
6,8-difluoro-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 134264205
6-chloro-4-[4-[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile
CID 134264121
7-(difluoromethoxy)-8-fluoro-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 134264145
[(3S,4S)-1-[3-chloro-7-[(1R)-1-hydroxyethyl]quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 151728568
7-cyclopropyl-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-carbaldehyde
CID 134276068
[(3S,4S)-1-[7-(1,1-difluoroethyl)-3-fluoroquinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276093
methyl 4-(6-chloro-3-cyanoquinolin-4-yl)piperazine-1-carboxylate
CID 133319825
2,6-dimethyl-4-[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile
CID 134264241
[(3S,4S)-1-(7,8-dichloroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276121

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(3S,4R)-3-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile;6-chloro-4-[(3S,4S)-3-methoxy-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 6-chloro-4-[(3S,4R)-3-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile;6-chloro-4-[(3S,4S)-3-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile (CID 158046621) is 6-chloro-4-[(3S,4R)-3-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile;6-chloro-4-[(3S,4S)-3-methoxy-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 6-chloro-4-[(3S,4R)-3-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile;6-chloro-4-[(3S,4S)-3-methoxy-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 6-chloro-4-[(3S,4R)-3-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile;6-chloro-4-[(3S,4S)-3-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile is CO[C@@H]1CN(c2c(C#N)cnc3ccc(Cl)cc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.CO[C@@H]1CN(c2c(C#N)cnc3ccc(Cl)cc23)CC[C@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 6-chloro-4-[(3S,4R)-3-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile;6-chloro-4-[(3S,4S)-3-methoxy-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 FIZJHBXACVYFBN-WDKAVDELSA-N. The full InChI is InChI=1S/2C23H21ClF3N7O2/c2*1-36-18-11-32(20-13(9-28)10-29-17-3-2-14(24)8-16(17)20)5-4-15(18)21(35)33-6-7-34-19(12-33)30-31-22(34)23(25,26)27/h2*2-3,8,10,15,18H,4-7,11-12H2,1H3/t15-,18+;15-,18-/m01/s1.
What are the key properties of 6-chloro-4-[(3S,4R)-3-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile;6-chloro-4-[(3S,4S)-3-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile?
6-chloro-4-[(3S,4R)-3-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile;6-chloro-4-[(3S,4S)-3-methoxy-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 1039.83 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(3S,4R)-3-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile;6-chloro-4-[(3S,4S)-3-methoxy-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 158046621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).