methyl 4-[5-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methyl-1,2,4-triazol-3-yl]benzoate

C27H23F3N6O3 — CID 167421015

IUPACmethyl 4-[5-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methyl-1,2,4-triazol-3-yl]benzoate
SMILESCCNc1cc(-c2nc(-c3ccc(C(=O)OC)cc3)nn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C27H23F3N6O3/c1-4-31-21-12-17(24-33-23(34-35(24)2)15-8-10-16(11-9-15)26(38)39-3)13-22(32-21)36-14-19-18(25(36)37)6-5-7-20(19)27(28,29)30/h5-13H,4,14H2,1-3H3,(H,31,32)
InChIKeyGIYFBWXDSBDCCR-UHFFFAOYSA-N
MW536.51 g/mol
LogP4.94
Rot. Bonds6

About methyl 4-[5-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methyl-1,2,4-triazol-3-yl]benzoate

methyl 4-[5-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methyl-1,2,4-triazol-3-yl]benzoate (PubChem CID 167421015) has the molecular formula C27H23F3N6O3 and a molecular weight of 536.51 g/mol. Its IUPAC name is methyl 4-[5-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methyl-1,2,4-triazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methyl-1,2,4-triazol-3-yl]benzoate
PubChem CID167421015
Molecular FormulaC27H23F3N6O3
Molecular Weight536.51 g/mol
Exact Mass536.18
IUPAC Namemethyl 4-[5-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methyl-1,2,4-triazol-3-yl]benzoate
SMILESCCNc1cc(-c2nc(-c3ccc(C(=O)OC)cc3)nn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C27H23F3N6O3/c1-4-31-21-12-17(24-33-23(34-35(24)2)15-8-10-16(11-9-15)26(38)39-3)13-22(32-21)36-14-19-18(25(36)37)6-5-7-20(19)27(28,29)30/h5-13H,4,14H2,1-3H3,(H,31,32)
InChIKeyGIYFBWXDSBDCCR-UHFFFAOYSA-N
XLogP4.94
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.51
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[5-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methyl-1,2,4-triazol-3-yl]benzoate with MolForge

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Related Compounds

2-[6-(cyclobutylmethylamino)-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 171515881
2-[4-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(ethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 175776826
2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165411585
2-[6-(2-hydroxyethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350091
2-[6-amino-4-[4-(hydroxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 171516015
4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-N-methoxy-N-methyl-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pyridine-2-carboxamide
CID 171514837
2-[6-chloro-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165410967
3-[2-[[(1S,2S)-2-methylcyclopropyl]amino]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171515136
4-cyano-2-[2-[7-(1,1-difluoroethyl)-3-oxo-1H-isoindol-2-yl]-6-(prop-2-ynylamino)-4-pyridinyl]-N'-methylbenzenecarboximidamide
CID 174280535
6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-[6-(ethylamino)-4-[2-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165411481
methyl 4-[5-(4-bromophenyl)-2-methyl-1,2,4-triazol-3-yl]-2-methylbenzoate
CID 156694333
2-[6-[[(1S,2R)-2-hydroxycyclobutyl]amino]-4-[(2R)-1-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165378798

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methyl-1,2,4-triazol-3-yl]benzoate?
The IUPAC name of methyl 4-[5-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methyl-1,2,4-triazol-3-yl]benzoate (CID 167421015) is methyl 4-[5-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methyl-1,2,4-triazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methyl-1,2,4-triazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[5-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methyl-1,2,4-triazol-3-yl]benzoate is CCNc1cc(-c2nc(-c3ccc(C(=O)OC)cc3)nn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1.
What is the InChIKey of methyl 4-[5-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methyl-1,2,4-triazol-3-yl]benzoate?
The InChIKey is GIYFBWXDSBDCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O3/c1-4-31-21-12-17(24-33-23(34-35(24)2)15-8-10-16(11-9-15)26(38)39-3)13-22(32-21)36-14-19-18(25(36)37)6-5-7-20(19)27(28,29)30/h5-13H,4,14H2,1-3H3,(H,31,32).
What are the key properties of methyl 4-[5-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methyl-1,2,4-triazol-3-yl]benzoate?
methyl 4-[5-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methyl-1,2,4-triazol-3-yl]benzoate has a molecular weight of 536.51 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[2-(ethylamino)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methyl-1,2,4-triazol-3-yl]benzoate is sourced from PubChem (CID 167421015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).