3-[6-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;3-[6-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;7-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;(3S,5R)-4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-3,5-dimethylmorpholine;(3R,5R)-4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-3,5-dimethylmorpholine;(3R)-4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-methylmorpholine

C125H145F6N27O12 — CID 162161168

IUPAC3-[6-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;3-[6-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;7-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;(3S,5R)-4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-3,5-dimethylmorpholine;(3R,5R)-4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-3,5-dimethylmorpholine;(3R)-4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-methylmorpholine
SMILESCC(C)Oc1cc2c(cc1F)CN=C2c1cc(N2CCn3ncnc3C2)ncn1.CC(C)Oc1cc2c(cc1F)CN=C2c1cc(N2[C@H](C)COC[C@@H]2C)ncn1.CC(C)Oc1cc2c(cc1F)CN=C2c1cc(N2[C@H](C)COC[C@H]2C)ncn1.COC[C@H](C)Oc1ccc2c(c1)C(c1cc(N3CCCC(F)(F)C3)ncn1)=NC2.COC[C@H](C)Oc1ccc2c(c1)C(c1cc(N3CCOC[C@H]3C)ncn1)=NC2.COC[C@H](C)Oc1ccc2c(c1)C(c1cc(N3CC[C@@H](CF)C3)ncn1)=NC2
InChIInChI=1S/C21H24F2N4O2.3C21H25FN4O2.C21H26N4O3.C20H20FN7O/c1-14(11-28-2)29-16-5-4-15-10-24-20(17(15)8-16)18-9-19(26-13-25-18)27-7-3-6-21(22,23)12-27;2*1-12(2)28-19-6-16-15(5-17(19)22)8-23-21(16)18-7-20(25-11-24-18)26-13(3)9-27-10-14(26)4;1-14(12-27-2)28-17-4-3-16-10-23-21(18(16)7-17)19-8-20(25-13-24-19)26-6-5-15(9-22)11-26;1-14-11-27-7-6-25(14)20-9-19(23-13-24-20)21-18-8-17(28-15(2)12-26-3)5-4-16(18)10-22-21;1-12(2)29-17-6-14-13(5-15(17)21)8-22-20(14)16-7-18(24-10-23-16)27-3-4-28-19(9-27)25-11-26-28/h4-5,8-9,13-14H,3,6-7,10-12H2,1-2H3;2*5-7,11-14H,8-10H2,1-4H3;3-4,7-8,13-15H,5-6,9-12H2,1-2H3;4-5,8-9,13-15H,6-7,10-12H2,1-3H3;5-7,10-12H,3-4,8-9H2,1-2H3/t14-;13-,14+;13-,14-;14-,15-;14-,15+;/m0.101./s1
InChIKeyZMMRVNWMSURNLE-SGGKYHMWSA-N
MW2331.70 g/mol
LogP18.08
Rot. Bonds31

About 3-[6-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;3-[6-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;7-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;(3S,5R)-4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-3,5-dimethylmorpholine;(3R,5R)-4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-3,5-dimethylmorpholine;(3R)-4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-methylmorpholine

3-[6-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;3-[6-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;7-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;(3S,5R)-4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-3,5-dimethylmorpholine;(3R,5R)-4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-3,5-dimethylmorpholine;(3R)-4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 162161168) has the molecular formula C125H145F6N27O12 and a molecular weight of 2331.70 g/mol. Its IUPAC name is 3-[6-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;3-[6-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;7-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;(3S,5R)-4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-3,5-dimethylmorpholine;(3R,5R)-4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-3,5-dimethylmorpholine;(3R)-4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name3-[6-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;3-[6-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;7-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;(3S,5R)-4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-3,5-dimethylmorpholine;(3R,5R)-4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-3,5-dimethylmorpholine;(3R)-4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-methylmorpholine
PubChem CID162161168
Molecular FormulaC125H145F6N27O12
Molecular Weight2331.70 g/mol
Exact Mass2330.15
IUPAC Name3-[6-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;3-[6-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;7-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;(3S,5R)-4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-3,5-dimethylmorpholine;(3R,5R)-4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-3,5-dimethylmorpholine;(3R)-4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-methylmorpholine
SMILESCC(C)Oc1cc2c(cc1F)CN=C2c1cc(N2CCn3ncnc3C2)ncn1.CC(C)Oc1cc2c(cc1F)CN=C2c1cc(N2[C@H](C)COC[C@@H]2C)ncn1.CC(C)Oc1cc2c(cc1F)CN=C2c1cc(N2[C@H](C)COC[C@H]2C)ncn1.COC[C@H](C)Oc1ccc2c(c1)C(c1cc(N3CCCC(F)(F)C3)ncn1)=NC2.COC[C@H](C)Oc1ccc2c(c1)C(c1cc(N3CCOC[C@H]3C)ncn1)=NC2.COC[C@H](C)Oc1ccc2c(c1)C(c1cc(N3CC[C@@H](CF)C3)ncn1)=NC2
InChIInChI=1S/C21H24F2N4O2.3C21H25FN4O2.C21H26N4O3.C20H20FN7O/c1-14(11-28-2)29-16-5-4-15-10-24-20(17(15)8-16)18-9-19(26-13-25-18)27-7-3-6-21(22,23)12-27;2*1-12(2)28-19-6-16-15(5-17(19)22)8-23-21(16)18-7-20(25-11-24-18)26-13(3)9-27-10-14(26)4;1-14(12-27-2)28-17-4-3-16-10-23-21(18(16)7-17)19-8-20(25-13-24-19)26-6-5-15(9-22)11-26;1-14-11-27-7-6-25(14)20-9-19(23-13-24-20)21-18-8-17(28-15(2)12-26-3)5-4-16(18)10-22-21;1-12(2)29-17-6-14-13(5-15(17)21)8-22-20(14)16-7-18(24-10-23-16)27-3-4-28-19(9-27)25-11-26-28/h4-5,8-9,13-14H,3,6-7,10-12H2,1-2H3;2*5-7,11-14H,8-10H2,1-4H3;3-4,7-8,13-15H,5-6,9-12H2,1-2H3;4-5,8-9,13-15H,6-7,10-12H2,1-3H3;5-7,10-12H,3-4,8-9H2,1-2H3/t14-;13-,14+;13-,14-;14-,15-;14-,15+;/m0.101./s1
InChIKeyZMMRVNWMSURNLE-SGGKYHMWSA-N
XLogP18.08
TPSA389.75 Ų
H-Bond Donors
H-Bond Acceptors39
Rotatable Bonds31
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002331.70
LogP ≤ 518.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1039

Analyze 3-[6-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;3-[6-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;7-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;(3S,5R)-4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-3,5-dimethylmorpholine;(3R,5R)-4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-3,5-dimethylmorpholine;(3R)-4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-methylmorpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-Bis[6-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]pentane-1,4-diol
CID 90940313
6-[4-(3,3-Difluorocyclobutyl)oxy-3-fluorophenyl]-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[2-(difluoromethoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[3-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-[difluoro(methoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-methyl-6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrazine
CID 157501665
3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;3-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;2-(methoxymethyl)-4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;(3S,5R)-4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3,5-dimethylmorpholine;(3S)-4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-methylmorpholine
CID 157507598
3-(1,1-Difluoroethyl)-6-[2-methyl-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidine;3-(1-fluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine
CID 157524145
3-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;3-[6-(3-methoxyazetidin-1-yl)pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one;[(3S)-1-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol;[(3R)-1-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol;4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(trifluoromethyl)morpholine
CID 157764108
3-(1,1-Difluoroethyl)-6-[2-methyl-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrimidine;2-[4-[3-(1-fluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]phenyl]-2-methylpropanenitrile;3-(1-fluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine
CID 157831017
5-(1,1-Difluoroethyl)-3-[2-methyl-4-(trifluoromethoxy)phenyl]imidazo[1,5-b]pyridazine;1-(1,1-difluoroethyl)-7-[4-(trifluoromethoxy)phenyl]imidazo[1,5-a]pyridine;8-(1,1-difluoroethyl)-2-[4-(trifluoromethoxy)phenyl]imidazo[1,5-a]pyrimidine;1-(1,1-difluoroethyl)-7-[4-(trifluoromethoxy)phenyl]imidazo[1,5-c]pyrimidine;3-[2-methyl-4-(trifluoromethoxy)phenyl]pyrrolo[1,2-b]pyridazine;3-[2-methyl-4-(trifluoromethoxy)phenyl]pyrrolo[1,2-c]pyrimidine;7-[4-(trifluoromethoxy)phenyl]indolizine;2-[4-(trifluoromethoxy)phenyl]pyrrolo[1,2-a]pyrimidine;3-[4-(trifluoromethoxy)phenyl]pyrrolo[1,2-c]pyrimidine
CID 157854114
3-(1,1-Difluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine;3-(1,1-difluoroethyl)-5-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine;3-(1,1-difluoroethyl)-5-[4-(2-methoxypropan-2-yl)phenyl]pyrazolo[1,5-a]pyrimidine;3-(1,1-difluoroethyl)-6-[2-methyl-4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine;3-(1,1-difluoroethyl)-5-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine;3-(1,1-difluoroethyl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine;3-(1,1-difluoroethyl)-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyridine;2-methyl-6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-a]pyrimidine
CID 157875143
2-cyclopropyl-7-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;(1S,4S)-5-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;1-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol;5-(1-methylcyclopropyl)oxy-3-[6-(4-pyrazol-1-ylpiperidin-1-yl)pyrimidin-4-yl]-1H-isoindole;5-(1-methylcyclopropyl)oxy-3-[6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-isoindole
CID 157935057
7-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine
CID 158141484
6-[4-(1,1-Difluoroethoxy)-3-fluorophenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[4-(1,1-difluoroethoxy)-2-methylphenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(difluoromethyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-(4-phenoxyphenyl)-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 158361922
6-[4-(1,1-Difluoroethoxy)-3-fluorophenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[4-(1,1-difluoroethoxy)-2-methylphenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[4-(1,1-difluoroethoxy)phenyl]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;3-(difluoromethyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[6-(2,2-difluoropropoxy)-3-pyridinyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-(4-phenoxyphenyl)-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 158362604

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;3-[6-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;7-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;(3S,5R)-4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-3,5-dimethylmorpholine;(3R,5R)-4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-3,5-dimethylmorpholine;(3R)-4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of 3-[6-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;3-[6-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;7-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;(3S,5R)-4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-3,5-dimethylmorpholine;(3R,5R)-4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-3,5-dimethylmorpholine;(3R)-4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-methylmorpholine (CID 162161168) is 3-[6-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;3-[6-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;7-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;(3S,5R)-4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-3,5-dimethylmorpholine;(3R,5R)-4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-3,5-dimethylmorpholine;(3R)-4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for 3-[6-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;3-[6-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;7-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;(3S,5R)-4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-3,5-dimethylmorpholine;(3R,5R)-4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-3,5-dimethylmorpholine;(3R)-4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for 3-[6-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;3-[6-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;7-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;(3S,5R)-4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-3,5-dimethylmorpholine;(3R,5R)-4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-3,5-dimethylmorpholine;(3R)-4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-methylmorpholine is CC(C)Oc1cc2c(cc1F)CN=C2c1cc(N2CCn3ncnc3C2)ncn1.CC(C)Oc1cc2c(cc1F)CN=C2c1cc(N2[C@H](C)COC[C@@H]2C)ncn1.CC(C)Oc1cc2c(cc1F)CN=C2c1cc(N2[C@H](C)COC[C@H]2C)ncn1.COC[C@H](C)Oc1ccc2c(c1)C(c1cc(N3CCCC(F)(F)C3)ncn1)=NC2.COC[C@H](C)Oc1ccc2c(c1)C(c1cc(N3CCOC[C@H]3C)ncn1)=NC2.COC[C@H](C)Oc1ccc2c(c1)C(c1cc(N3CC[C@@H](CF)C3)ncn1)=NC2.
What is the InChIKey of 3-[6-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;3-[6-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;7-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;(3S,5R)-4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-3,5-dimethylmorpholine;(3R,5R)-4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-3,5-dimethylmorpholine;(3R)-4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is ZMMRVNWMSURNLE-SGGKYHMWSA-N. The full InChI is InChI=1S/C21H24F2N4O2.3C21H25FN4O2.C21H26N4O3.C20H20FN7O/c1-14(11-28-2)29-16-5-4-15-10-24-20(17(15)8-16)18-9-19(26-13-25-18)27-7-3-6-21(22,23)12-27;2*1-12(2)28-19-6-16-15(5-17(19)22)8-23-21(16)18-7-20(25-11-24-18)26-13(3)9-27-10-14(26)4;1-14(12-27-2)28-17-4-3-16-10-23-21(18(16)7-17)19-8-20(25-13-24-19)26-6-5-15(9-22)11-26;1-14-11-27-7-6-25(14)20-9-19(23-13-24-20)21-18-8-17(28-15(2)12-26-3)5-4-16(18)10-22-21;1-12(2)29-17-6-14-13(5-15(17)21)8-22-20(14)16-7-18(24-10-23-16)27-3-4-28-19(9-27)25-11-26-28/h4-5,8-9,13-14H,3,6-7,10-12H2,1-2H3;2*5-7,11-14H,8-10H2,1-4H3;3-4,7-8,13-15H,5-6,9-12H2,1-2H3;4-5,8-9,13-15H,6-7,10-12H2,1-3H3;5-7,10-12H,3-4,8-9H2,1-2H3/t14-;13-,14+;13-,14-;14-,15-;14-,15+;/m0.101./s1.
What are the key properties of 3-[6-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;3-[6-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;7-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;(3S,5R)-4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-3,5-dimethylmorpholine;(3R,5R)-4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-3,5-dimethylmorpholine;(3R)-4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-methylmorpholine?
3-[6-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;3-[6-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;7-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;(3S,5R)-4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-3,5-dimethylmorpholine;(3R,5R)-4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-3,5-dimethylmorpholine;(3R)-4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 2331.70 g/mol, XLogP of 18.08, 31 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;3-[6-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;7-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;(3S,5R)-4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-3,5-dimethylmorpholine;(3R,5R)-4-[6-(5-fluoro-6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-3,5-dimethylmorpholine;(3R)-4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 162161168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).