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

C72H74F2N12O3S — CID 162036809

IUPAC2-[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
SMILESCC(c1ccc2c(c1)CN(C(=O)Cc1nc(-c3ccc(F)cc3)ccc1N)C2)N1CCCC1.CC(c1ccc2c(c1)CN(C(=O)Cc1nc(-c3cccs3)ccc1N)C2)N1CCCC1.Nc1ccc(-c2ccc(F)cc2)nc1CC(=O)N1Cc2cccnc2C1
InChIInChI=1S/C27H29FN4O.C25H28N4OS.C20H17FN4O/c1-18(31-12-2-3-13-31)20-4-5-21-16-32(17-22(21)14-20)27(33)15-26-24(29)10-11-25(30-26)19-6-8-23(28)9-7-19;1-17(28-10-2-3-11-28)18-6-7-19-15-29(16-20(19)13-18)25(30)14-23-21(26)8-9-22(27-23)24-5-4-12-31-24;21-15-5-3-13(4-6-15)17-8-7-16(22)18(24-17)10-20(26)25-11-14-2-1-9-23-19(14)12-25/h4-11,14,18H,2-3,12-13,15-17,29H2,1H3;4-9,12-13,17H,2-3,10-11,14-16,26H2,1H3;1-9H,10-12,22H2
InChIKeyYWTIFUYCTCXYQU-UHFFFAOYSA-N
MW1225.53 g/mol
LogP12.30
Rot. Bonds13

About 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

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 (PubChem CID 162036809) has the molecular formula C72H74F2N12O3S and a molecular weight of 1225.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID162036809
Molecular FormulaC72H74F2N12O3S
Molecular Weight1225.53 g/mol
Exact Mass1224.57
IUPAC Name2-[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
SMILESCC(c1ccc2c(c1)CN(C(=O)Cc1nc(-c3ccc(F)cc3)ccc1N)C2)N1CCCC1.CC(c1ccc2c(c1)CN(C(=O)Cc1nc(-c3cccs3)ccc1N)C2)N1CCCC1.Nc1ccc(-c2ccc(F)cc2)nc1CC(=O)N1Cc2cccnc2C1
InChIInChI=1S/C27H29FN4O.C25H28N4OS.C20H17FN4O/c1-18(31-12-2-3-13-31)20-4-5-21-16-32(17-22(21)14-20)27(33)15-26-24(29)10-11-25(30-26)19-6-8-23(28)9-7-19;1-17(28-10-2-3-11-28)18-6-7-19-15-29(16-20(19)13-18)25(30)14-23-21(26)8-9-22(27-23)24-5-4-12-31-24;21-15-5-3-13(4-6-15)17-8-7-16(22)18(24-17)10-20(26)25-11-14-2-1-9-23-19(14)12-25/h4-11,14,18H,2-3,12-13,15-17,29H2,1H3;4-9,12-13,17H,2-3,10-11,14-16,26H2,1H3;1-9H,10-12,22H2
InChIKeyYWTIFUYCTCXYQU-UHFFFAOYSA-N
XLogP12.30
TPSA197.03 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001225.53
LogP ≤ 512.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

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
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-(azetidin-1-yl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-[(dimethylamino)methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[3-(pyrrolidin-1-ylmethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)ethanone
CID 157177710
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-[(3S)-1-[(1-acetylindol-3-yl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(1-methylindol-2-yl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone;2-[(3S)-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]-1-(3-pyridin-4-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone
CID 157639899
bis(6,7-dimethyl-1-propan-2-yl-3H-indol-2-one);7-fluoro-6-methyl-1-propan-2-yl-3H-indol-2-one;6-methyl-1-propan-2-yl-3H-indol-2-one;1-propan-2-yl-3H-indol-2-one;1-propan-2-yl-3H-pyrrolo[2,3-b]pyridin-2-one;1-propan-2-yl-3H-pyrrolo[3,2-b]pyridin-2-one;6-propan-2-yl-4H-thieno[2,3-b]pyrrol-5-one
CID 158832840
3-(2,6-dimethyl-4-pyridinyl)-6-[(3R)-1-ethylpiperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-(2,6-dimethyl-4-pyridinyl)-6-[(3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-(2-methyl-4-pyridinyl)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-(2-methyl-4-pyridinyl)-6-[(3R)-1-propan-2-ylpiperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 159188581
ethane;bis(2-methyl-3-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3H-isoindol-1-one);2-methyl-3-(4-phenylphenyl)-3H-isoindol-1-one;2-methyl-3-(4-pyrazin-2-ylphenyl)-3H-isoindol-1-one;2-methyl-3-(4-pyridin-4-ylphenyl)-3H-isoindol-1-one
CID 159318230
(5S)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]imidazolidine-2,4-dione;5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;(5S)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(5-pyridin-2-ylthiophen-2-yl)phenyl]imidazolidine-2,4-dione
CID 159741222
6-(cyclobutylmethyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;6-(cyclohexylmethyl)-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-(2-methyl-4-pyridinyl)-6-[(3R)-1-methylpyrrolidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[(5-methylthiophen-3-yl)methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-(2-methyl-4-pyridinyl)-6-[(3R)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one;3-(2-methyl-4-pyridinyl)-6-[(3R)-1-(thiophen-3-ylmethyl)piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 160639527
ethane;3-[4-(2-methyl-1,3-thiazol-4-yl)cyclopenta-1,3-dien-1-yl]-2-phenyl-3H-isoindol-1-one;bis(3-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-2-phenyl-3H-isoindol-1-one);2-phenyl-3-(4-phenylphenyl)-3H-isoindol-1-one;2-phenyl-3-(4-pyrazin-2-ylphenyl)-3H-isoindol-1-one;2-phenyl-3-(4-pyridin-4-ylphenyl)-3H-isoindol-1-one
CID 161824638
11-Cyclopropyl-8-(3-fluorophenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;4-(11-cyclopropyl-10-oxo-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)benzonitrile;11-cyclopropyl-8-phenyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-thiophen-3-yl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;11-cyclopropyl-8-(3,4,5-trifluorophenyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one
CID 167698905

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(c1ccc2c(c1)CN(C(=O)Cc1nc(-c3ccc(F)cc3)ccc1N)C2)N1CCCC1.CC(c1ccc2c(c1)CN(C(=O)Cc1nc(-c3cccs3)ccc1N)C2)N1CCCC1.Nc1ccc(-c2ccc(F)cc2)nc1CC(=O)N1Cc2cccnc2C1.
What is the InChIKey of 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?
The InChIKey is YWTIFUYCTCXYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O.C25H28N4OS.C20H17FN4O/c1-18(31-12-2-3-13-31)20-4-5-21-16-32(17-22(21)14-20)27(33)15-26-24(29)10-11-25(30-26)19-6-8-23(28)9-7-19;1-17(28-10-2-3-11-28)18-6-7-19-15-29(16-20(19)13-18)25(30)14-23-21(26)8-9-22(27-23)24-5-4-12-31-24;21-15-5-3-13(4-6-15)17-8-7-16(22)18(24-17)10-20(26)25-11-14-2-1-9-23-19(14)12-25/h4-11,14,18H,2-3,12-13,15-17,29H2,1H3;4-9,12-13,17H,2-3,10-11,14-16,26H2,1H3;1-9H,10-12,22H2.
What are the key properties of 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?
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 has a molecular weight of 1225.53 g/mol, XLogP of 12.30, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162036809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).