7-[[6-[[2,2-difluoroethyl(methyl)amino]methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3R)-oxolan-3-yl]-6-(4,4,4-trifluorobutyl)-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3S)-oxolan-3-yl]-6-(4,4,4-trifluorobutyl)-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one

C84H77F11N16O6 — CID 158304032

IUPAC7-[[6-[[2,2-difluoroethyl(methyl)amino]methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3R)-oxolan-3-yl]-6-(4,4,4-trifluorobutyl)-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3S)-oxolan-3-yl]-6-(4,4,4-trifluorobutyl)-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one
SMILESCN(Cc1nc(Nc2ccc(-c3cnc4cc(F)ccn34)c3c2C(=O)NC3)ccc1[C@@H]1CCOC1)CC(F)F.O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc([C@@H]4CCOC4)c(CCCC(F)(F)F)n3)c21.O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc([C@H]4CCOC4)c(CCCC(F)(F)F)n3)c21
InChIInChI=1S/2C28H25F4N5O2.C28H27F3N6O2/c2*29-17-7-10-37-23(14-33-25(37)12-17)19-3-5-22(26-20(19)13-34-27(26)38)36-24-6-4-18(16-8-11-39-15-16)21(35-24)2-1-9-28(30,31)32;1-36(14-24(30)31)13-22-18(16-7-9-39-15-16)3-5-25(35-22)34-21-4-2-19(20-11-33-28(38)27(20)21)23-12-32-26-10-17(29)6-8-37(23)26/h2*3-7,10,12,14,16H,1-2,8-9,11,13,15H2,(H,34,38)(H,35,36);2-6,8,10,12,16,24H,7,9,11,13-15H2,1H3,(H,33,38)(H,34,35)/t3*16-/m101/s1
InChIKeyGMVWZPHSNAKNPQ-DQKWTKETSA-N
MW1615.62 g/mol
LogP16.55
Rot. Bonds22

About 7-[[6-[[2,2-difluoroethyl(methyl)amino]methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3R)-oxolan-3-yl]-6-(4,4,4-trifluorobutyl)-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3S)-oxolan-3-yl]-6-(4,4,4-trifluorobutyl)-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one

7-[[6-[[2,2-difluoroethyl(methyl)amino]methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3R)-oxolan-3-yl]-6-(4,4,4-trifluorobutyl)-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3S)-oxolan-3-yl]-6-(4,4,4-trifluorobutyl)-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one (PubChem CID 158304032) has the molecular formula C84H77F11N16O6 and a molecular weight of 1615.62 g/mol. Its IUPAC name is 7-[[6-[[2,2-difluoroethyl(methyl)amino]methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3R)-oxolan-3-yl]-6-(4,4,4-trifluorobutyl)-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3S)-oxolan-3-yl]-6-(4,4,4-trifluorobutyl)-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name7-[[6-[[2,2-difluoroethyl(methyl)amino]methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3R)-oxolan-3-yl]-6-(4,4,4-trifluorobutyl)-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3S)-oxolan-3-yl]-6-(4,4,4-trifluorobutyl)-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one
PubChem CID158304032
Molecular FormulaC84H77F11N16O6
Molecular Weight1615.62 g/mol
Exact Mass1614.60
IUPAC Name7-[[6-[[2,2-difluoroethyl(methyl)amino]methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3R)-oxolan-3-yl]-6-(4,4,4-trifluorobutyl)-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3S)-oxolan-3-yl]-6-(4,4,4-trifluorobutyl)-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one
SMILESCN(Cc1nc(Nc2ccc(-c3cnc4cc(F)ccn34)c3c2C(=O)NC3)ccc1[C@@H]1CCOC1)CC(F)F.O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc([C@@H]4CCOC4)c(CCCC(F)(F)F)n3)c21.O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc([C@H]4CCOC4)c(CCCC(F)(F)F)n3)c21
InChIInChI=1S/2C28H25F4N5O2.C28H27F3N6O2/c2*29-17-7-10-37-23(14-33-25(37)12-17)19-3-5-22(26-20(19)13-34-27(26)38)36-24-6-4-18(16-8-11-39-15-16)21(35-24)2-1-9-28(30,31)32;1-36(14-24(30)31)13-22-18(16-7-9-39-15-16)3-5-25(35-22)34-21-4-2-19(20-11-33-28(38)27(20)21)23-12-32-26-10-17(29)6-8-37(23)26/h2*3-7,10,12,14,16H,1-2,8-9,11,13,15H2,(H,34,38)(H,35,36);2-6,8,10,12,16,24H,7,9,11,13-15H2,1H3,(H,33,38)(H,34,35)/t3*16-/m101/s1
InChIKeyGMVWZPHSNAKNPQ-DQKWTKETSA-N
XLogP16.55
TPSA244.89 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001615.62
LogP ≤ 516.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Analyze 7-[[6-[[2,2-difluoroethyl(methyl)amino]methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3R)-oxolan-3-yl]-6-(4,4,4-trifluorobutyl)-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3S)-oxolan-3-yl]-6-(4,4,4-trifluorobutyl)-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one with MolForge

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Related Compounds

(S)-7-((6-((Dimethylamino)methyl)-5-(tetrahydrofuran-3-YL)pyridin-2-YL)amino)-4-(7-fluoroimidazo[1,2-A]pyridin-3-YL)isoindolin-1-one
CID 156152735
(R)-7-((6-(((2,2-difluoroethyl)-amino)methyl)-5-(tetrahydrofuran-3-yl)pyridin-2-yl)amino)-4-(7-fluoroimidazo [1,2-a]pyridin-3-yl)isoindolin-1-one
CID 156152708
4-(7-fluoroimidazo [1,2-a]pyridin-3-yl)-7-((6-(((S)-3-hxdroxypyrroli din-1-yl)methyl)-5-((R)-tetrahydrofur-an-3-yl)pyridin-2-yl)amino)isoin-dolin-1-one
CID 156152759
(S)-7-((6-(((2,2-difluoroethyl))-methyl)amino) methyl)-5-(tetrahydrofuran-3-yl)pyridin-2-yl)amino)-4-(7-fluoroimidazo [1,2-a]pyridin-3-yl)isoindolin-1-one
CID 156152763
(R)-7-((6-(((2,2-difluoroethyl))-methyl)amino) methyl)-5-(tetrahydrofuran-3-yl)pyridin-2-yl)amino)-4-(7-fluoroimidazo [1,2-a]pyridin-3-yl)isoindolin-1-one
CID 156152968
(R)-7-((6-((dimethylamino)-methyl)-5-(tetrahydrofuran-3-yl)pyridin-2-yl)amino)-4-(7-fluoroimidazo [1,2-a]pyridin-3-yl)isoindolin-1-one
CID 156153036
HPK1 antagonist-1
CID 156153112
(S)-7-((6-(((2,2-difluoroethyl)-amino)methyl)-5-(tetrahydrofuran-3-yl)pyridin-2-yl)amino)-4-(7-fluoroimidazo [1,2-a]pyridin-3-yl)isoindolin-1-one
CID 156153143
4-(7-fluoroimidazo [1,2-a]pyridin-3-yl)-7-((6-(((S)-3-hydroxypyrroli-din-1-yl)methyl)-5-((S)-tetrahydrofuran-3-yl)pyridin-2-yl)amino)isoin-dolin-1-one
CID 156153176
7-((6-((dimethylamino)-methyl)-5-(3-(methoxymeth-yl)THF-3-yl)pyridin-2-yl)amino)-4-(7-fluoroimidazo [1,2-a]pyridin-3-yl)isoindolin-1-one
CID 156153296
(S)-4-(7-fluoroimidazo [1,2-a]pyridin-3-yl)-7-((5-(tetrahydro-furan-3-yl)pyridin-2-yl)amino)isoin-dolin-1-one
CID 156162952
4-(7-fluoroimidazo [1,2-a]pyridin-3-yl)-7-((1-methyl-5-(tetrahydro-2]-4-pyran-4-yl)-1H-pyrazol-4-yl)amino)isoin-dolin-1-one
CID 156163042

Frequently Asked Questions

What is the IUPAC name of 7-[[6-[[2,2-difluoroethyl(methyl)amino]methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3R)-oxolan-3-yl]-6-(4,4,4-trifluorobutyl)-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3S)-oxolan-3-yl]-6-(4,4,4-trifluorobutyl)-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one?
The IUPAC name of 7-[[6-[[2,2-difluoroethyl(methyl)amino]methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3R)-oxolan-3-yl]-6-(4,4,4-trifluorobutyl)-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3S)-oxolan-3-yl]-6-(4,4,4-trifluorobutyl)-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one (CID 158304032) is 7-[[6-[[2,2-difluoroethyl(methyl)amino]methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3R)-oxolan-3-yl]-6-(4,4,4-trifluorobutyl)-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3S)-oxolan-3-yl]-6-(4,4,4-trifluorobutyl)-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 7-[[6-[[2,2-difluoroethyl(methyl)amino]methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3R)-oxolan-3-yl]-6-(4,4,4-trifluorobutyl)-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3S)-oxolan-3-yl]-6-(4,4,4-trifluorobutyl)-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 7-[[6-[[2,2-difluoroethyl(methyl)amino]methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3R)-oxolan-3-yl]-6-(4,4,4-trifluorobutyl)-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3S)-oxolan-3-yl]-6-(4,4,4-trifluorobutyl)-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one is CN(Cc1nc(Nc2ccc(-c3cnc4cc(F)ccn34)c3c2C(=O)NC3)ccc1[C@@H]1CCOC1)CC(F)F.O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc([C@@H]4CCOC4)c(CCCC(F)(F)F)n3)c21.O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc([C@H]4CCOC4)c(CCCC(F)(F)F)n3)c21.
What is the InChIKey of 7-[[6-[[2,2-difluoroethyl(methyl)amino]methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3R)-oxolan-3-yl]-6-(4,4,4-trifluorobutyl)-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3S)-oxolan-3-yl]-6-(4,4,4-trifluorobutyl)-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one?
The InChIKey is GMVWZPHSNAKNPQ-DQKWTKETSA-N. The full InChI is InChI=1S/2C28H25F4N5O2.C28H27F3N6O2/c2*29-17-7-10-37-23(14-33-25(37)12-17)19-3-5-22(26-20(19)13-34-27(26)38)36-24-6-4-18(16-8-11-39-15-16)21(35-24)2-1-9-28(30,31)32;1-36(14-24(30)31)13-22-18(16-7-9-39-15-16)3-5-25(35-22)34-21-4-2-19(20-11-33-28(38)27(20)21)23-12-32-26-10-17(29)6-8-37(23)26/h2*3-7,10,12,14,16H,1-2,8-9,11,13,15H2,(H,34,38)(H,35,36);2-6,8,10,12,16,24H,7,9,11,13-15H2,1H3,(H,33,38)(H,34,35)/t3*16-/m101/s1.
What are the key properties of 7-[[6-[[2,2-difluoroethyl(methyl)amino]methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3R)-oxolan-3-yl]-6-(4,4,4-trifluorobutyl)-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3S)-oxolan-3-yl]-6-(4,4,4-trifluorobutyl)-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one?
7-[[6-[[2,2-difluoroethyl(methyl)amino]methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3R)-oxolan-3-yl]-6-(4,4,4-trifluorobutyl)-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3S)-oxolan-3-yl]-6-(4,4,4-trifluorobutyl)-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one has a molecular weight of 1615.62 g/mol, XLogP of 16.55, 22 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[6-[[2,2-difluoroethyl(methyl)amino]methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3R)-oxolan-3-yl]-6-(4,4,4-trifluorobutyl)-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[5-[(3S)-oxolan-3-yl]-6-(4,4,4-trifluorobutyl)-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 158304032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).