2-[4-amino-1-(4-fluorophenyl)pyrazol-3-yl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethanone

C95H100F4N16O5S2 — CID 157370391

IUPAC2-[4-amino-1-(4-fluorophenyl)pyrazol-3-yl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethanone
SMILESCN(C)Cc1ccc2c(c1)CN(C(=O)Cc1nn(-c3ccc(F)cc3)cc1N)C2.Cc1ccc(-c2ccc(N)c(CC(=O)N3Cc4ccc(CN(C)C)cc4C3)n2)s1.Nc1ccc(-c2ccc(F)cc2)nc1CC(=O)N1Cc2ccc(C3CCOCC3)cc2C1.Nc1ccc(-c2cccs2)nc1CC(=O)N1Cc2ccc(CN3CCC(F)(F)C3)cc2C1
InChIInChI=1S/C26H26FN3O2.C24H24F2N4OS.C23H26N4OS.C22H24FN5O/c27-22-5-3-18(4-6-22)24-8-7-23(28)25(29-24)14-26(31)30-15-20-2-1-19(13-21(20)16-30)17-9-11-32-12-10-17;25-24(26)7-8-29(15-24)12-16-3-4-17-13-30(14-18(17)10-16)23(31)11-21-19(27)5-6-20(28-21)22-2-1-9-32-22;1-15-4-9-22(29-15)20-8-7-19(24)21(25-20)11-23(28)27-13-17-6-5-16(12-26(2)3)10-18(17)14-27;1-26(2)11-15-3-4-16-12-27(13-17(16)9-15)22(29)10-21-20(24)14-28(25-21)19-7-5-18(23)6-8-19/h1-8,13,17H,9-12,14-16,28H2;1-6,9-10H,7-8,11-15,27H2;4-10H,11-14,24H2,1-3H3;3-9,14H,10-13,24H2,1-2H3
InChIKeyBJRPYAIYKITSQW-UHFFFAOYSA-N
MW1686.08 g/mol
LogP15.35
Rot. Bonds19

About 2-[4-amino-1-(4-fluorophenyl)pyrazol-3-yl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethanone

2-[4-amino-1-(4-fluorophenyl)pyrazol-3-yl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethanone (PubChem CID 157370391) has the molecular formula C95H100F4N16O5S2 and a molecular weight of 1686.08 g/mol. Its IUPAC name is 2-[4-amino-1-(4-fluorophenyl)pyrazol-3-yl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethanone.

Molecular Properties

Compound Name2-[4-amino-1-(4-fluorophenyl)pyrazol-3-yl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethanone
PubChem CID157370391
Molecular FormulaC95H100F4N16O5S2
Molecular Weight1686.08 g/mol
Exact Mass1684.74
IUPAC Name2-[4-amino-1-(4-fluorophenyl)pyrazol-3-yl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethanone
SMILESCN(C)Cc1ccc2c(c1)CN(C(=O)Cc1nn(-c3ccc(F)cc3)cc1N)C2.Cc1ccc(-c2ccc(N)c(CC(=O)N3Cc4ccc(CN(C)C)cc4C3)n2)s1.Nc1ccc(-c2ccc(F)cc2)nc1CC(=O)N1Cc2ccc(C3CCOCC3)cc2C1.Nc1ccc(-c2cccs2)nc1CC(=O)N1Cc2ccc(CN3CCC(F)(F)C3)cc2C1
InChIInChI=1S/C26H26FN3O2.C24H24F2N4OS.C23H26N4OS.C22H24FN5O/c27-22-5-3-18(4-6-22)24-8-7-23(28)25(29-24)14-26(31)30-15-20-2-1-19(13-21(20)16-30)17-9-11-32-12-10-17;25-24(26)7-8-29(15-24)12-16-3-4-17-13-30(14-18(17)10-16)23(31)11-21-19(27)5-6-20(28-21)22-2-1-9-32-22;1-15-4-9-22(29-15)20-8-7-19(24)21(25-20)11-23(28)27-13-17-6-5-16(12-26(2)3)10-18(17)14-27;1-26(2)11-15-3-4-16-12-27(13-17(16)9-15)22(29)10-21-20(24)14-28(25-21)19-7-5-18(23)6-8-19/h1-8,13,17H,9-12,14-16,28H2;1-6,9-10H,7-8,11-15,27H2;4-10H,11-14,24H2,1-3H3;3-9,14H,10-13,24H2,1-2H3
InChIKeyBJRPYAIYKITSQW-UHFFFAOYSA-N
XLogP15.35
TPSA260.76 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001686.08
LogP ≤ 515.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze 2-[4-amino-1-(4-fluorophenyl)pyrazol-3-yl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethanone with MolForge

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Related Compounds

N-[1-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrazin-2-yl-1,3,4-thiadiazole-2-carboxamide;N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrazin-2-ylthiophene-2-carboxamide;N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrazin-2-ylthiophene-2-carboxamide;ethyl 5-pyrazin-2-yl-1,3,4-thiadiazole-2-carboxylate;methane;1-[1-[4-methyl-2-(trifluoromethyl)phenyl]ethyl]pyrazol-4-amine
CID 158597886
2-[3-Amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[2-(pyrrolidin-1-ylmethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-(pyrrolidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]ethanone
CID 159613503
2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(1-methylpiperidin-4-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-(4-pyrrolidin-1-yl-1,3-dihydroisoindol-2-yl)ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[3-(1-methylpiperidin-4-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone
CID 157462805
2-[3-Amino-6-(4-fluorophenyl)-2-pyridinyl]-1-(8-oxabicyclo[3.2.1]octan-3-yl)ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-(8-oxaspiro[4.5]decan-3-yl)ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-(pyrrolidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]ethanone;2-(4-amino-1-phenylpyrazol-3-yl)-1-(8-oxa-2-azaspiro[4.5]decan-2-yl)ethanone
CID 157659928
1-(4-butylcyclohexyl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-(4-butylcyclohexyl)-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[4-(3-fluorobutyl)cyclohexyl]-2-[8-fluoro-6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[4-(3-fluorobutyl)cyclohexyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-(3-fluorobutyl)cyclohexyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[(3R)-3-fluoro-4-(3-methoxypropyl)piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[4-(3-methoxypropyl)cyclohexyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-(3-methoxypropyl)cyclohexyl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[4-(3-methoxypropyl)piperidin-1-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone
CID 158438144
2-[3-Amino-6-(4-fluorophenyl)-2-pyridinyl]-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-(1-pyrrolidin-1-ylethyl)-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-(1-pyrrolidin-1-ylethyl)-1,3-dihydroisoindol-2-yl]ethanone
CID 162036809

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-1-(4-fluorophenyl)pyrazol-3-yl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethanone?
The IUPAC name of 2-[4-amino-1-(4-fluorophenyl)pyrazol-3-yl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethanone (CID 157370391) is 2-[4-amino-1-(4-fluorophenyl)pyrazol-3-yl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethanone.
What is the SMILES notation for 2-[4-amino-1-(4-fluorophenyl)pyrazol-3-yl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethanone?
The canonical SMILES for 2-[4-amino-1-(4-fluorophenyl)pyrazol-3-yl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethanone is CN(C)Cc1ccc2c(c1)CN(C(=O)Cc1nn(-c3ccc(F)cc3)cc1N)C2.Cc1ccc(-c2ccc(N)c(CC(=O)N3Cc4ccc(CN(C)C)cc4C3)n2)s1.Nc1ccc(-c2ccc(F)cc2)nc1CC(=O)N1Cc2ccc(C3CCOCC3)cc2C1.Nc1ccc(-c2cccs2)nc1CC(=O)N1Cc2ccc(CN3CCC(F)(F)C3)cc2C1.
What is the InChIKey of 2-[4-amino-1-(4-fluorophenyl)pyrazol-3-yl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethanone?
The InChIKey is BJRPYAIYKITSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O2.C24H24F2N4OS.C23H26N4OS.C22H24FN5O/c27-22-5-3-18(4-6-22)24-8-7-23(28)25(29-24)14-26(31)30-15-20-2-1-19(13-21(20)16-30)17-9-11-32-12-10-17;25-24(26)7-8-29(15-24)12-16-3-4-17-13-30(14-18(17)10-16)23(31)11-21-19(27)5-6-20(28-21)22-2-1-9-32-22;1-15-4-9-22(29-15)20-8-7-19(24)21(25-20)11-23(28)27-13-17-6-5-16(12-26(2)3)10-18(17)14-27;1-26(2)11-15-3-4-16-12-27(13-17(16)9-15)22(29)10-21-20(24)14-28(25-21)19-7-5-18(23)6-8-19/h1-8,13,17H,9-12,14-16,28H2;1-6,9-10H,7-8,11-15,27H2;4-10H,11-14,24H2,1-3H3;3-9,14H,10-13,24H2,1-2H3.
What are the key properties of 2-[4-amino-1-(4-fluorophenyl)pyrazol-3-yl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethanone?
2-[4-amino-1-(4-fluorophenyl)pyrazol-3-yl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethanone has a molecular weight of 1686.08 g/mol, XLogP of 15.35, 19 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-1-(4-fluorophenyl)pyrazol-3-yl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethanone is sourced from PubChem (CID 157370391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).