4-[(2S)-2-ethyl-4-[5-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]pentoxy]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile

C36H41F3N10O2 — CID 153291453

IUPAC4-[(2S)-2-ethyl-4-[5-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]pentoxy]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC[C@H]1CC(OCCCCCN2CC(=O)N(CC)c3nc(-c4ccc(-c5ncn[nH]5)nc4C)cnc32)CCN1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C36H41F3N10O2/c1-4-25-17-27(13-15-49(25)26-10-9-24(19-40)29(18-26)36(37,38)39)51-16-8-6-7-14-47-21-32(50)48(5-2)35-34(47)41-20-31(45-35)28-11-12-30(44-23(28)3)33-42-22-43-46-33/h9-12,18,20,22,25,27H,4-8,13-17,21H2,1-3H3,(H,42,43,46)/t25-,27?/m0/s1
InChIKeyZUHAJSBMFVZHJZ-PVCWFJFTSA-N
MW702.79 g/mol
LogP6.33
Rot. Bonds12

About 4-[(2S)-2-ethyl-4-[5-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]pentoxy]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[(2S)-2-ethyl-4-[5-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]pentoxy]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 153291453) has the molecular formula C36H41F3N10O2 and a molecular weight of 702.79 g/mol. Its IUPAC name is 4-[(2S)-2-ethyl-4-[5-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]pentoxy]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2S)-2-ethyl-4-[5-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]pentoxy]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID153291453
Molecular FormulaC36H41F3N10O2
Molecular Weight702.79 g/mol
Exact Mass702.34
IUPAC Name4-[(2S)-2-ethyl-4-[5-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]pentoxy]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC[C@H]1CC(OCCCCCN2CC(=O)N(CC)c3nc(-c4ccc(-c5ncn[nH]5)nc4C)cnc32)CCN1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C36H41F3N10O2/c1-4-25-17-27(13-15-49(25)26-10-9-24(19-40)29(18-26)36(37,38)39)51-16-8-6-7-14-47-21-32(50)48(5-2)35-34(47)41-20-31(45-35)28-11-12-30(44-23(28)3)33-42-22-43-46-33/h9-12,18,20,22,25,27H,4-8,13-17,21H2,1-3H3,(H,42,43,46)/t25-,27?/m0/s1
InChIKeyZUHAJSBMFVZHJZ-PVCWFJFTSA-N
XLogP6.33
TPSA140.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.79
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(2S)-2-ethyl-4-[5-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]pentoxy]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

4-[(2S)-2-ethyl-4-[2-[2-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]ethoxy]ethoxy]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[(2S)-2-ethyl-4-[2-[2-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]ethoxy]ethylamino]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile;4-[(2S)-2-ethyl-4-[5-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]pentoxy]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile;N-[(3R)-9-[(3-fluorophenyl)methyl]-6-[5-[2-[2-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]ethoxy]ethoxy]-3-pyridinyl]-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide
CID 159281218
5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one;hydrochloride
CID 67153895
2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid
CID 118525294
4-(3-ethylmorpholin-4-yl)-2-(trifluoromethyl)benzonitrile
CID 43613334
4-[4-[4-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]hexoxy]phenyl]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992779
tert-butyl 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetate;2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid
CID 161218067
4-[3-[6-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22562898
4-[3-(2-fluoroethyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 173274431
4-[3-[5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]piperazin-1-yl]pentyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22562757
4-[3-[6-[4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 10153320
4-[(4R)-4-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]butoxy]phenyl]-3,3-dimethylpiperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992566
4-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 80507061

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-ethyl-4-[5-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]pentoxy]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2S)-2-ethyl-4-[5-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]pentoxy]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 153291453) is 4-[(2S)-2-ethyl-4-[5-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]pentoxy]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2S)-2-ethyl-4-[5-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]pentoxy]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2S)-2-ethyl-4-[5-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]pentoxy]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC[C@H]1CC(OCCCCCN2CC(=O)N(CC)c3nc(-c4ccc(-c5ncn[nH]5)nc4C)cnc32)CCN1c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(2S)-2-ethyl-4-[5-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]pentoxy]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is ZUHAJSBMFVZHJZ-PVCWFJFTSA-N. The full InChI is InChI=1S/C36H41F3N10O2/c1-4-25-17-27(13-15-49(25)26-10-9-24(19-40)29(18-26)36(37,38)39)51-16-8-6-7-14-47-21-32(50)48(5-2)35-34(47)41-20-31(45-35)28-11-12-30(44-23(28)3)33-42-22-43-46-33/h9-12,18,20,22,25,27H,4-8,13-17,21H2,1-3H3,(H,42,43,46)/t25-,27?/m0/s1.
What are the key properties of 4-[(2S)-2-ethyl-4-[5-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]pentoxy]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[(2S)-2-ethyl-4-[5-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]pentoxy]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 702.79 g/mol, XLogP of 6.33, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-ethyl-4-[5-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]pentoxy]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 153291453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).