3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[6-ethylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-imidazol-1-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

C118H113F11N22O10S3 — CID 160695016

IUPAC3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[6-ethylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-imidazol-1-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCCSc1nc(-c2c[nH]c3ncc(F)cc23)nc(CC2C3CCC(CC3)C2C(=O)O)c1F.CSc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc(CC2C3CCC(CC3)C2C(=O)O)c1F.CSc1nc(-c2c[nH]c3ncc(F)cc23)nc(CC2C3CCC(CC3)C2C(=O)O)c1F.O=C(O)C1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2ccncc2)c1F.O=C(O)C1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3ncc(F)cc23)nc(-n2ccnc2)c1F
InChIInChI=1S/C26H23F2N5O2.C24H22F2N6O2.C23H22F3N3O2S.C23H24F2N4O2S.C22H22F2N4O2S/c27-16-9-18-19(12-31-24(18)30-11-16)25-32-20(22(28)23(33-25)15-5-7-29-8-6-15)10-17-13-1-3-14(4-2-13)21(17)26(34)35;25-14-7-16-17(10-29-21(16)28-9-14)22-30-18(20(26)23(31-22)32-6-5-27-11-32)8-15-12-1-3-13(4-2-12)19(15)24(33)34;1-32-22-19(26)17(8-13-10-2-4-11(5-3-10)18(13)23(30)31)28-21(29-22)15-9-27-20-14(15)6-12(24)7-16(20)25;1-2-32-22-19(25)17(8-14-11-3-5-12(6-4-11)18(14)23(30)31)28-21(29-22)16-10-27-20-15(16)7-13(24)9-26-20;1-31-21-18(24)16(7-13-10-2-4-11(5-3-10)17(13)22(29)30)27-20(28-21)15-9-26-19-14(15)6-12(23)8-25-19/h5-9,11-14,17,21H,1-4,10H2,(H,30,31)(H,34,35);5-7,9-13,15,19H,1-4,8H2,(H,28,29)(H,33,34);6-7,9-11,13,18,27H,2-5,8H2,1H3,(H,30,31);7,9-12,14,18H,2-6,8H2,1H3,(H,26,27)(H,30,31);6,8-11,13,17H,2-5,7H2,1H3,(H,25,26)(H,29,30)
InChIKeyRPWQBWPZXDGVRK-UHFFFAOYSA-N
MW2304.52 g/mol
LogP24.44
Rot. Bonds26

About 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[6-ethylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-imidazol-1-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[6-ethylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-imidazol-1-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 160695016) has the molecular formula C118H113F11N22O10S3 and a molecular weight of 2304.52 g/mol. Its IUPAC name is 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[6-ethylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-imidazol-1-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[6-ethylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-imidazol-1-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID160695016
Molecular FormulaC118H113F11N22O10S3
Molecular Weight2304.52 g/mol
Exact Mass2302.80
IUPAC Name3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[6-ethylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-imidazol-1-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCCSc1nc(-c2c[nH]c3ncc(F)cc23)nc(CC2C3CCC(CC3)C2C(=O)O)c1F.CSc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc(CC2C3CCC(CC3)C2C(=O)O)c1F.CSc1nc(-c2c[nH]c3ncc(F)cc23)nc(CC2C3CCC(CC3)C2C(=O)O)c1F.O=C(O)C1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2ccncc2)c1F.O=C(O)C1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3ncc(F)cc23)nc(-n2ccnc2)c1F
InChIInChI=1S/C26H23F2N5O2.C24H22F2N6O2.C23H22F3N3O2S.C23H24F2N4O2S.C22H22F2N4O2S/c27-16-9-18-19(12-31-24(18)30-11-16)25-32-20(22(28)23(33-25)15-5-7-29-8-6-15)10-17-13-1-3-14(4-2-13)21(17)26(34)35;25-14-7-16-17(10-29-21(16)28-9-14)22-30-18(20(26)23(31-22)32-6-5-27-11-32)8-15-12-1-3-13(4-2-12)19(15)24(33)34;1-32-22-19(26)17(8-13-10-2-4-11(5-3-10)18(13)23(30)31)28-21(29-22)15-9-27-20-14(15)6-12(24)7-16(20)25;1-2-32-22-19(25)17(8-14-11-3-5-12(6-4-11)18(14)23(30)31)28-21(29-22)16-10-27-20-15(16)7-13(24)9-26-20;1-31-21-18(24)16(7-13-10-2-4-11(5-3-10)17(13)22(29)30)27-20(28-21)15-9-26-19-14(15)6-12(23)8-25-19/h5-9,11-14,17,21H,1-4,10H2,(H,30,31)(H,34,35);5-7,9-13,15,19H,1-4,8H2,(H,28,29)(H,33,34);6-7,9-11,13,18,27H,2-5,8H2,1H3,(H,30,31);7,9-12,14,18H,2-6,8H2,1H3,(H,26,27)(H,30,31);6,8-11,13,17H,2-5,7H2,1H3,(H,25,26)(H,29,30)
InChIKeyRPWQBWPZXDGVRK-UHFFFAOYSA-N
XLogP24.44
TPSA476.62 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds26
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002304.52
LogP ≤ 524.44
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Analyze 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[6-ethylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-imidazol-1-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[6-[1-(2-carboxypropan-2-yl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 157477103
(2S,3S)-3-[[6-tert-butylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2,2,2-trifluoroethylsulfanyl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 158509809
3-[[6-[5-[(dimethylamino)methyl]thiophen-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 159987609
(2S,3S)-3-[[6-[5-[(dimethylamino)methyl]thiophen-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 157491736
3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 160922468
3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 158680187
methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
CID 158455704
3-[[6-[1-(difluoromethyl)pyrazol-3-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 158049603
3-[[8-cyclopropyl-2-(5,7-difluoro-1H-indol-3-yl)quinazolin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 159372182
3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2,2,2-trifluoroethylsulfanyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138746339
3-[[6-(4-cyanophenyl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228668
methyl 3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-methylbutanoate
CID 170348814

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[6-ethylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-imidazol-1-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[6-ethylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-imidazol-1-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 160695016) is 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[6-ethylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-imidazol-1-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[6-ethylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-imidazol-1-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[6-ethylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-imidazol-1-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is CCSc1nc(-c2c[nH]c3ncc(F)cc23)nc(CC2C3CCC(CC3)C2C(=O)O)c1F.CSc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc(CC2C3CCC(CC3)C2C(=O)O)c1F.CSc1nc(-c2c[nH]c3ncc(F)cc23)nc(CC2C3CCC(CC3)C2C(=O)O)c1F.O=C(O)C1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2ccncc2)c1F.O=C(O)C1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3ncc(F)cc23)nc(-n2ccnc2)c1F.
What is the InChIKey of 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[6-ethylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-imidazol-1-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is RPWQBWPZXDGVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O2.C24H22F2N6O2.C23H22F3N3O2S.C23H24F2N4O2S.C22H22F2N4O2S/c27-16-9-18-19(12-31-24(18)30-11-16)25-32-20(22(28)23(33-25)15-5-7-29-8-6-15)10-17-13-1-3-14(4-2-13)21(17)26(34)35;25-14-7-16-17(10-29-21(16)28-9-14)22-30-18(20(26)23(31-22)32-6-5-27-11-32)8-15-12-1-3-13(4-2-12)19(15)24(33)34;1-32-22-19(26)17(8-13-10-2-4-11(5-3-10)18(13)23(30)31)28-21(29-22)15-9-27-20-14(15)6-12(24)7-16(20)25;1-2-32-22-19(25)17(8-14-11-3-5-12(6-4-11)18(14)23(30)31)28-21(29-22)16-10-27-20-15(16)7-13(24)9-26-20;1-31-21-18(24)16(7-13-10-2-4-11(5-3-10)17(13)22(29)30)27-20(28-21)15-9-26-19-14(15)6-12(23)8-25-19/h5-9,11-14,17,21H,1-4,10H2,(H,30,31)(H,34,35);5-7,9-13,15,19H,1-4,8H2,(H,28,29)(H,33,34);6-7,9-11,13,18,27H,2-5,8H2,1H3,(H,30,31);7,9-12,14,18H,2-6,8H2,1H3,(H,26,27)(H,30,31);6,8-11,13,17H,2-5,7H2,1H3,(H,25,26)(H,29,30).
What are the key properties of 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[6-ethylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-imidazol-1-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[6-ethylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-imidazol-1-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 2304.52 g/mol, XLogP of 24.44, 26 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[6-ethylsulfanyl-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-imidazol-1-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylsulfanylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-pyridin-4-ylpyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 160695016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).