3-[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;(3S,4S)-4-methoxy-1-[4-[6-(trifluoromethoxy)-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidin-3-ol;3-[2-(3-pyrazol-1-ylazetidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;3-[2-(4-pyrazol-1-ylpiperidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;4-[4-[6-(trifluoromethoxy)-3H-isoindol-1-yl]-2-pyridinyl]-1,4-thiazinane 1-oxide

C97H85F16N19O8S — CID 161085793

IUPAC3-[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;(3S,4S)-4-methoxy-1-[4-[6-(trifluoromethoxy)-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidin-3-ol;3-[2-(3-pyrazol-1-ylazetidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;3-[2-(4-pyrazol-1-ylpiperidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;4-[4-[6-(trifluoromethoxy)-3H-isoindol-1-yl]-2-pyridinyl]-1,4-thiazinane 1-oxide
SMILESCO[C@H]1CN(c2cc(C3=NCc4ccc(OC(F)(F)F)cc43)ccn2)C[C@@H]1O.FC(F)(F)Oc1ccc2c(c1)C(c1ccnc(N3CC(n4cccn4)C3)c1)=NC2.FC(F)(F)Oc1ccc2c(c1)C(c1ccnc(N3CCC(n4cccn4)CC3)c1)=NC2.F[C@@H]1CCN(c2cc(C3=NCc4ccc(OC(F)(F)F)cc43)ccn2)C1.O=S1CCN(c2cc(C3=NCc4ccc(OC(F)(F)F)cc43)ccn2)CC1
InChIInChI=1S/C22H20F3N5O.C20H16F3N5O.C19H18F3N3O3.C18H15F4N3O.C18H16F3N3O2S/c23-22(24,25)31-18-3-2-16-14-27-21(19(16)13-18)15-4-8-26-20(12-15)29-10-5-17(6-11-29)30-9-1-7-28-30;21-20(22,23)29-16-3-2-14-10-25-19(17(14)9-16)13-4-6-24-18(8-13)27-11-15(12-27)28-7-1-5-26-28;1-27-16-10-25(9-15(16)26)17-6-11(4-5-23-17)18-14-7-13(28-19(20,21)22)3-2-12(14)8-24-18;19-13-4-6-25(10-13)16-7-11(3-5-23-16)17-15-8-14(26-18(20,21)22)2-1-12(15)9-24-17;19-18(20,21)26-14-2-1-13-11-23-17(15(13)10-14)12-3-4-22-16(9-12)24-5-7-27(25)8-6-24/h1-4,7-9,12-13,17H,5-6,10-11,14H2;1-9,15H,10-12H2;2-7,15-16,26H,8-10H2,1H3;1-3,5,7-8,13H,4,6,9-10H2;1-4,9-10H,5-8,11H2/t;;15-,16-;13-;/m..01./s1
InChIKeyUGMKECRMYMQFLP-UDOMPPQFSA-N
MW1980.91 g/mol
LogP17.26
Rot. Bonds18

About 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;(3S,4S)-4-methoxy-1-[4-[6-(trifluoromethoxy)-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidin-3-ol;3-[2-(3-pyrazol-1-ylazetidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;3-[2-(4-pyrazol-1-ylpiperidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;4-[4-[6-(trifluoromethoxy)-3H-isoindol-1-yl]-2-pyridinyl]-1,4-thiazinane 1-oxide

3-[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;(3S,4S)-4-methoxy-1-[4-[6-(trifluoromethoxy)-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidin-3-ol;3-[2-(3-pyrazol-1-ylazetidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;3-[2-(4-pyrazol-1-ylpiperidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;4-[4-[6-(trifluoromethoxy)-3H-isoindol-1-yl]-2-pyridinyl]-1,4-thiazinane 1-oxide (PubChem CID 161085793) has the molecular formula C97H85F16N19O8S and a molecular weight of 1980.91 g/mol. Its IUPAC name is 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;(3S,4S)-4-methoxy-1-[4-[6-(trifluoromethoxy)-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidin-3-ol;3-[2-(3-pyrazol-1-ylazetidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;3-[2-(4-pyrazol-1-ylpiperidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;4-[4-[6-(trifluoromethoxy)-3H-isoindol-1-yl]-2-pyridinyl]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name3-[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;(3S,4S)-4-methoxy-1-[4-[6-(trifluoromethoxy)-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidin-3-ol;3-[2-(3-pyrazol-1-ylazetidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;3-[2-(4-pyrazol-1-ylpiperidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;4-[4-[6-(trifluoromethoxy)-3H-isoindol-1-yl]-2-pyridinyl]-1,4-thiazinane 1-oxide
PubChem CID161085793
Molecular FormulaC97H85F16N19O8S
Molecular Weight1980.91 g/mol
Exact Mass1979.63
IUPAC Name3-[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;(3S,4S)-4-methoxy-1-[4-[6-(trifluoromethoxy)-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidin-3-ol;3-[2-(3-pyrazol-1-ylazetidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;3-[2-(4-pyrazol-1-ylpiperidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;4-[4-[6-(trifluoromethoxy)-3H-isoindol-1-yl]-2-pyridinyl]-1,4-thiazinane 1-oxide
SMILESCO[C@H]1CN(c2cc(C3=NCc4ccc(OC(F)(F)F)cc43)ccn2)C[C@@H]1O.FC(F)(F)Oc1ccc2c(c1)C(c1ccnc(N3CC(n4cccn4)C3)c1)=NC2.FC(F)(F)Oc1ccc2c(c1)C(c1ccnc(N3CCC(n4cccn4)CC3)c1)=NC2.F[C@@H]1CCN(c2cc(C3=NCc4ccc(OC(F)(F)F)cc43)ccn2)C1.O=S1CCN(c2cc(C3=NCc4ccc(OC(F)(F)F)cc43)ccn2)CC1
InChIInChI=1S/C22H20F3N5O.C20H16F3N5O.C19H18F3N3O3.C18H15F4N3O.C18H16F3N3O2S/c23-22(24,25)31-18-3-2-16-14-27-21(19(16)13-18)15-4-8-26-20(12-15)29-10-5-17(6-11-29)30-9-1-7-28-30;21-20(22,23)29-16-3-2-14-10-25-19(17(14)9-16)13-4-6-24-18(8-13)27-11-15(12-27)28-7-1-5-26-28;1-27-16-10-25(9-15(16)26)17-6-11(4-5-23-17)18-14-7-13(28-19(20,21)22)3-2-12(14)8-24-18;19-13-4-6-25(10-13)16-7-11(3-5-23-16)17-15-8-14(26-18(20,21)22)2-1-12(15)9-24-17;19-18(20,21)26-14-2-1-13-11-23-17(15(13)10-14)12-3-4-22-16(9-12)24-5-7-27(25)8-6-24/h1-4,7-9,12-13,17H,5-6,10-11,14H2;1-9,15H,10-12H2;2-7,15-16,26H,8-10H2,1H3;1-3,5,7-8,13H,4,6,9-10H2;1-4,9-10H,5-8,11H2/t;;15-,16-;13-;/m..01./s1
InChIKeyUGMKECRMYMQFLP-UDOMPPQFSA-N
XLogP17.26
TPSA270.77 Ų
H-Bond Donors1
H-Bond Acceptors27
Rotatable Bonds18
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001980.91
LogP ≤ 517.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1027

Analyze 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;(3S,4S)-4-methoxy-1-[4-[6-(trifluoromethoxy)-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidin-3-ol;3-[2-(3-pyrazol-1-ylazetidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;3-[2-(4-pyrazol-1-ylpiperidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;4-[4-[6-(trifluoromethoxy)-3H-isoindol-1-yl]-2-pyridinyl]-1,4-thiazinane 1-oxide with MolForge

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Related Compounds

3-[2-(azetidin-1-yl)-4-pyridinyl]-5-cyclopropyloxy-1H-isoindole;5-cyclopropyloxy-3-[2-(4,4-difluoropiperidin-1-yl)-4-pyridinyl]-1H-isoindole;6-[4-(6-cyclopropyloxy-3H-isoindol-1-yl)-2-pyridinyl]-3lambda6-thia-6-azabicyclo[3.2.1]octane 3,3-dioxide;(3S,4S)-1-[4-(6-cyclopropyloxy-3H-isoindol-1-yl)-2-pyridinyl]-4-methoxypyrrolidin-3-ol;1-methyl-4-[4-[6-(oxetan-3-yloxy)-3H-isoindol-1-yl]-2-pyridinyl]piperazin-2-one
CID 159523080
3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;3-[2-(3-methylsulfonylazetidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;3-(2-pyrrolidin-1-yl-4-pyridinyl)-5-(trifluoromethoxy)-1H-isoindole;3-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole
CID 160143373
(2S,6R)-2,6-dimethyl-4-[6-[6-[(3S)-oxolan-3-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;7-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine;3-[4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide;[(3S)-1-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol;4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-(trifluoromethyl)morpholine
CID 160898868
3-[6-[3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-(3-imidazol-1-ylpyrrolidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;2-[1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperidin-3-yl]propan-2-ol;1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-4-(trifluoromethyl)piperidin-4-ol;5-propan-2-yloxy-3-[6-(4-pyrazol-1-ylpiperidin-1-yl)pyrimidin-4-yl]-1H-isoindole
CID 162030238
5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-[4-(2-methylsulfonylethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridine;2-[4-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3,5-dimethylpyrazol-1-yl]ethanol;4-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]morpholine;1-[5-[5-[2-(3-methoxy-5-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]-N,N-dimethylmethanamine
CID 157098284
5-(2-fluoro-4-methoxy-3-pyridinyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;4-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]morpholine
CID 157987002
(2S,6R)-2,6-dimethyl-4-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;5-(2-fluoro-4-methoxy-3-pyridinyl)-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;4-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole
CID 158446744
3-[2-(8-azabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;3-[2-[(3S)-3-methoxypyrrolidin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;3-[2-[(3R)-3-methoxypyrrolidin-1-yl]-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;(3S)-1-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]pyrrolidin-3-ol;5-propan-2-yloxy-3-[2-[3-(1,2,4-triazol-4-yl)azetidin-1-yl]-4-pyridinyl]-1H-isoindole
CID 158495290
(2R,6S)-2,6-dimethyl-4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;3-[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;3-[6-[4-(2-methoxyethoxy)piperidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;(3S,4S)-4-methoxy-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol;(2R)-2-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;3-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 158640876
5-cyclopropyloxy-3-[2-[4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]piperidin-1-yl]-4-pyridinyl]-1H-isoindole;4-[4-(6-cyclopropyloxy-3H-isoindol-1-yl)-2-pyridinyl]-1,4-thiazepane 1-oxide;5-cyclopropyloxy-3-[2-(4-pyrazol-1-ylpiperidin-1-yl)-4-pyridinyl]-1H-isoindole;5-cyclopropyloxy-3-[2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]-4-pyridinyl]-1H-isoindole
CID 160184845
4-[4-[6-(cyclopropylmethoxy)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-isoindole;4-[4-[6-(2-methoxyethoxy)-3H-isoindol-1-yl]-2-pyridinyl]morpholine;4-[4-(6-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine;1-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]azetidin-3-ol;7-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]-4-oxa-7-azaspiro[2.5]octane;7-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]-4-oxa-7-azaspiro[2.5]octane
CID 160468965
3-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;4-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]-1,4-thiazepane 1,1-dioxide;5-propan-2-yloxy-3-[2-(3-pyrazol-1-ylazetidin-1-yl)-4-pyridinyl]-1H-isoindole;5-propan-2-yloxy-3-[2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]-4-pyridinyl]-1H-isoindole
CID 160741163

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;(3S,4S)-4-methoxy-1-[4-[6-(trifluoromethoxy)-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidin-3-ol;3-[2-(3-pyrazol-1-ylazetidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;3-[2-(4-pyrazol-1-ylpiperidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;4-[4-[6-(trifluoromethoxy)-3H-isoindol-1-yl]-2-pyridinyl]-1,4-thiazinane 1-oxide?
The IUPAC name of 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;(3S,4S)-4-methoxy-1-[4-[6-(trifluoromethoxy)-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidin-3-ol;3-[2-(3-pyrazol-1-ylazetidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;3-[2-(4-pyrazol-1-ylpiperidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;4-[4-[6-(trifluoromethoxy)-3H-isoindol-1-yl]-2-pyridinyl]-1,4-thiazinane 1-oxide (CID 161085793) is 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;(3S,4S)-4-methoxy-1-[4-[6-(trifluoromethoxy)-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidin-3-ol;3-[2-(3-pyrazol-1-ylazetidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;3-[2-(4-pyrazol-1-ylpiperidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;4-[4-[6-(trifluoromethoxy)-3H-isoindol-1-yl]-2-pyridinyl]-1,4-thiazinane 1-oxide.
What is the SMILES notation for 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;(3S,4S)-4-methoxy-1-[4-[6-(trifluoromethoxy)-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidin-3-ol;3-[2-(3-pyrazol-1-ylazetidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;3-[2-(4-pyrazol-1-ylpiperidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;4-[4-[6-(trifluoromethoxy)-3H-isoindol-1-yl]-2-pyridinyl]-1,4-thiazinane 1-oxide?
The canonical SMILES for 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;(3S,4S)-4-methoxy-1-[4-[6-(trifluoromethoxy)-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidin-3-ol;3-[2-(3-pyrazol-1-ylazetidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;3-[2-(4-pyrazol-1-ylpiperidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;4-[4-[6-(trifluoromethoxy)-3H-isoindol-1-yl]-2-pyridinyl]-1,4-thiazinane 1-oxide is CO[C@H]1CN(c2cc(C3=NCc4ccc(OC(F)(F)F)cc43)ccn2)C[C@@H]1O.FC(F)(F)Oc1ccc2c(c1)C(c1ccnc(N3CC(n4cccn4)C3)c1)=NC2.FC(F)(F)Oc1ccc2c(c1)C(c1ccnc(N3CCC(n4cccn4)CC3)c1)=NC2.F[C@@H]1CCN(c2cc(C3=NCc4ccc(OC(F)(F)F)cc43)ccn2)C1.O=S1CCN(c2cc(C3=NCc4ccc(OC(F)(F)F)cc43)ccn2)CC1.
What is the InChIKey of 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;(3S,4S)-4-methoxy-1-[4-[6-(trifluoromethoxy)-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidin-3-ol;3-[2-(3-pyrazol-1-ylazetidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;3-[2-(4-pyrazol-1-ylpiperidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;4-[4-[6-(trifluoromethoxy)-3H-isoindol-1-yl]-2-pyridinyl]-1,4-thiazinane 1-oxide?
The InChIKey is UGMKECRMYMQFLP-UDOMPPQFSA-N. The full InChI is InChI=1S/C22H20F3N5O.C20H16F3N5O.C19H18F3N3O3.C18H15F4N3O.C18H16F3N3O2S/c23-22(24,25)31-18-3-2-16-14-27-21(19(16)13-18)15-4-8-26-20(12-15)29-10-5-17(6-11-29)30-9-1-7-28-30;21-20(22,23)29-16-3-2-14-10-25-19(17(14)9-16)13-4-6-24-18(8-13)27-11-15(12-27)28-7-1-5-26-28;1-27-16-10-25(9-15(16)26)17-6-11(4-5-23-17)18-14-7-13(28-19(20,21)22)3-2-12(14)8-24-18;19-13-4-6-25(10-13)16-7-11(3-5-23-16)17-15-8-14(26-18(20,21)22)2-1-12(15)9-24-17;19-18(20,21)26-14-2-1-13-11-23-17(15(13)10-14)12-3-4-22-16(9-12)24-5-7-27(25)8-6-24/h1-4,7-9,12-13,17H,5-6,10-11,14H2;1-9,15H,10-12H2;2-7,15-16,26H,8-10H2,1H3;1-3,5,7-8,13H,4,6,9-10H2;1-4,9-10H,5-8,11H2/t;;15-,16-;13-;/m..01./s1.
What are the key properties of 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;(3S,4S)-4-methoxy-1-[4-[6-(trifluoromethoxy)-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidin-3-ol;3-[2-(3-pyrazol-1-ylazetidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;3-[2-(4-pyrazol-1-ylpiperidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;4-[4-[6-(trifluoromethoxy)-3H-isoindol-1-yl]-2-pyridinyl]-1,4-thiazinane 1-oxide?
3-[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;(3S,4S)-4-methoxy-1-[4-[6-(trifluoromethoxy)-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidin-3-ol;3-[2-(3-pyrazol-1-ylazetidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;3-[2-(4-pyrazol-1-ylpiperidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;4-[4-[6-(trifluoromethoxy)-3H-isoindol-1-yl]-2-pyridinyl]-1,4-thiazinane 1-oxide has a molecular weight of 1980.91 g/mol, XLogP of 17.26, 18 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3R)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;(3S,4S)-4-methoxy-1-[4-[6-(trifluoromethoxy)-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidin-3-ol;3-[2-(3-pyrazol-1-ylazetidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;3-[2-(4-pyrazol-1-ylpiperidin-1-yl)-4-pyridinyl]-5-(trifluoromethoxy)-1H-isoindole;4-[4-[6-(trifluoromethoxy)-3H-isoindol-1-yl]-2-pyridinyl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 161085793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).