4-[2-(ethylamino)-6-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C32H31F3N8O2 — CID 167421071

IUPAC4-[2-(ethylamino)-6-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESCCNc1cc(-c2ccc(C#N)cc2-c2nncn2C)cc(N2Cc3c(cc(CN[C@@H]4CCC[C@@H]4O)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C32H31F3N8O2/c1-3-37-28-12-20(21-8-7-18(14-36)9-22(21)30-41-39-17-42(30)2)13-29(40-28)43-16-24-23(31(43)45)10-19(11-25(24)32(33,34)35)15-38-26-5-4-6-27(26)44/h7-13,17,26-27,38,44H,3-6,15-16H2,1-2H3,(H,37,40)/t26-,27+/m1/s1
InChIKeyHYJNVJVQBITHKA-SXOMAYOGSA-N
MW616.65 g/mol
LogP5.03
Rot. Bonds8

About 4-[2-(ethylamino)-6-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

4-[2-(ethylamino)-6-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 167421071) has the molecular formula C32H31F3N8O2 and a molecular weight of 616.65 g/mol. Its IUPAC name is 4-[2-(ethylamino)-6-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

Compound Name4-[2-(ethylamino)-6-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
PubChem CID167421071
Molecular FormulaC32H31F3N8O2
Molecular Weight616.65 g/mol
Exact Mass616.25
IUPAC Name4-[2-(ethylamino)-6-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESCCNc1cc(-c2ccc(C#N)cc2-c2nncn2C)cc(N2Cc3c(cc(CN[C@@H]4CCC[C@@H]4O)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C32H31F3N8O2/c1-3-37-28-12-20(21-8-7-18(14-36)9-22(21)30-41-39-17-42(30)2)13-29(40-28)43-16-24-23(31(43)45)10-19(11-25(24)32(33,34)35)15-38-26-5-4-6-27(26)44/h7-13,17,26-27,38,44H,3-6,15-16H2,1-2H3,(H,37,40)/t26-,27+/m1/s1
InChIKeyHYJNVJVQBITHKA-SXOMAYOGSA-N
XLogP5.03
TPSA131.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.65
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

2-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyridin-2-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139349922
2-[6-[[(2S)-2-hydroxypropyl]amino]-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyridin-2-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139349986
2-[6-[[(2R)-1-hydroxypropan-2-yl]amino]-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyridin-2-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350069
2-[6-(2-hydroxyethylamino)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyridin-2-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350098
2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(oxetan-3-ylamino)pyridin-2-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350243
2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-[[(3S)-oxolan-3-yl]amino]pyridin-2-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360687
US10968199, Example 24
CID 146411857
US11440913, Example 407
CID 155074107
2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-[[(3R)-oxolan-3-yl]amino]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165378624
2-[6-[(2-hydroxycyclobutyl)amino]-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 166628764
4-[2-cyclopropyl-6-[5-[[(1-fluorocyclobutyl)methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 177383257
2-(6-((2,2-difluoro-3-hydroxypropyl)amino)-4-(1-((4-methyl-4H-1,2,4-triazol-3-yl)methyl)cyclobutyl)pyridin-2-yl)-6-(((1-methylcyclobutyl)amino)methyl)-4-(trifluoromethyl)isoindolin-1-one
CID 164868901

Frequently Asked Questions

What is the IUPAC name of 4-[2-(ethylamino)-6-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The IUPAC name of 4-[2-(ethylamino)-6-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 167421071) is 4-[2-(ethylamino)-6-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.
What is the SMILES notation for 4-[2-(ethylamino)-6-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The canonical SMILES for 4-[2-(ethylamino)-6-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is CCNc1cc(-c2ccc(C#N)cc2-c2nncn2C)cc(N2Cc3c(cc(CN[C@@H]4CCC[C@@H]4O)cc3C(F)(F)F)C2=O)n1.
What is the InChIKey of 4-[2-(ethylamino)-6-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The InChIKey is HYJNVJVQBITHKA-SXOMAYOGSA-N. The full InChI is InChI=1S/C32H31F3N8O2/c1-3-37-28-12-20(21-8-7-18(14-36)9-22(21)30-41-39-17-42(30)2)13-29(40-28)43-16-24-23(31(43)45)10-19(11-25(24)32(33,34)35)15-38-26-5-4-6-27(26)44/h7-13,17,26-27,38,44H,3-6,15-16H2,1-2H3,(H,37,40)/t26-,27+/m1/s1.
What are the key properties of 4-[2-(ethylamino)-6-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
4-[2-(ethylamino)-6-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 616.65 g/mol, XLogP of 5.03, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(ethylamino)-6-[5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 167421071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).