2-[6-(ethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C21H21F3N6OS — CID 139360956

IUPAC2-[6-(ethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCNc1cc(C(C)Sc2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C21H21F3N6OS/c1-4-25-17-8-13(12(2)32-20-28-26-11-29(20)3)9-18(27-17)30-10-15-14(19(30)31)6-5-7-16(15)21(22,23)24/h5-9,11-12H,4,10H2,1-3H3,(H,25,27)
InChIKeyZSEVEUCBWUVMDH-UHFFFAOYSA-N
MW462.50 g/mol
LogP4.67
Rot. Bonds6

About 2-[6-(ethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[6-(ethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139360956) has the molecular formula C21H21F3N6OS and a molecular weight of 462.50 g/mol. Its IUPAC name is 2-[6-(ethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-(ethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139360956
Molecular FormulaC21H21F3N6OS
Molecular Weight462.50 g/mol
Exact Mass462.14
IUPAC Name2-[6-(ethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCNc1cc(C(C)Sc2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C21H21F3N6OS/c1-4-25-17-8-13(12(2)32-20-28-26-11-29(20)3)9-18(27-17)30-10-15-14(19(30)31)6-5-7-16(15)21(22,23)24/h5-9,11-12H,4,10H2,1-3H3,(H,25,27)
InChIKeyZSEVEUCBWUVMDH-UHFFFAOYSA-N
XLogP4.67
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

US10450301, Example 4
CID 135387602
2-[6-(1-methylcyclopropyl)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyridin-2-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139349576
2-[6-(ethylamino)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyridin-2-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139349891
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-(propan-2-ylamino)pyridin-2-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350599
2-[6-[(3-methyloxetan-3-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 139350646
2-[6-(1-hydroxypropan-2-ylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyridin-2-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350669
2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyridin-2-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350682

Frequently Asked Questions

What is the IUPAC name of 2-[6-(ethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[6-(ethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139360956) is 2-[6-(ethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-(ethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[6-(ethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CCNc1cc(C(C)Sc2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1.
What is the InChIKey of 2-[6-(ethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is ZSEVEUCBWUVMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6OS/c1-4-25-17-8-13(12(2)32-20-28-26-11-29(20)3)9-18(27-17)30-10-15-14(19(30)31)6-5-7-16(15)21(22,23)24/h5-9,11-12H,4,10H2,1-3H3,(H,25,27).
What are the key properties of 2-[6-(ethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[6-(ethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 462.50 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(ethylamino)-4-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139360956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).