2-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(1S,2S)-2-(oxan-4-yl)cyclopentyl]ethanone;1-[3-[5-(1-fluoroethoxy)-3-pyridinyl]-1-(4-fluorophenyl)pyrrolo[3,2-c]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone

C115H112F8N12O14S2 — CID 163482882

IUPAC2-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(1S,2S)-2-(oxan-4-yl)cyclopentyl]ethanone;1-[3-[5-(1-fluoroethoxy)-3-pyridinyl]-1-(4-fluorophenyl)pyrrolo[3,2-c]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone
SMILESCC(F)Oc1cccc(-c2cn(-c3ccc(F)cc3)c3cc(C(=O)C[C@@]4(C)CCS(=O)(=O)C4)cnc23)c1.CC(F)Oc1cccc(-c2cn(-c3ccc(F)cc3)c3cc(C(=O)C[C@H]4COC[C@@H]4N(C)C)cnc23)c1.CC(F)Oc1cccc(-c2cn(-c3ncc(F)cn3)c3cc(C(=O)C[C@@H]4CCC[C@H]4C4CCOCC4)cnc23)c1.CC(F)Oc1cncc(-c2cn(-c3ccc(F)cc3)c3cc(C(=O)C[C@@]4(C)CCS(=O)(=O)C4)ncc23)c1
InChIInChI=1S/C31H32F2N4O3.C29H29F2N3O3.C28H26F2N2O4S.C27H25F2N3O4S/c1-19(32)40-25-6-2-4-21(12-25)27-18-37(31-35-16-24(33)17-36-31)28-13-23(15-34-30(27)28)29(38)14-22-5-3-7-26(22)20-8-10-39-11-9-20;1-18(30)37-24-6-4-5-19(11-24)25-15-34(23-9-7-22(31)8-10-23)26-12-20(14-32-29(25)26)28(35)13-21-16-36-17-27(21)33(2)3;1-18(29)36-23-5-3-4-19(12-23)24-16-32(22-8-6-21(30)7-9-22)25-13-20(15-31-27(24)25)26(33)14-28(2)10-11-37(34,35)17-28;1-17(28)36-21-9-18(12-30-13-21)23-15-32(20-5-3-19(29)4-6-20)25-10-24(31-14-22(23)25)26(33)11-27(2)7-8-37(34,35)16-27/h2,4,6,12-13,15-20,22,26H,3,5,7-11,14H2,1H3;4-12,14-15,18,21,27H,13,16-17H2,1-3H3;3-9,12-13,15-16,18H,10-11,14,17H2,1-2H3;3-6,9-10,12-15,17H,7-8,11,16H2,1-2H3/t19?,22-,26-;18?,21-,27-;18?,28-;17?,27-/m0011/s1
InChIKeyCGCFNCJPYZWJPE-ZQXIIHOLSA-N
MW2102.35 g/mol
LogP23.65
Rot. Bonds30

About 2-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(1S,2S)-2-(oxan-4-yl)cyclopentyl]ethanone;1-[3-[5-(1-fluoroethoxy)-3-pyridinyl]-1-(4-fluorophenyl)pyrrolo[3,2-c]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone

2-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(1S,2S)-2-(oxan-4-yl)cyclopentyl]ethanone;1-[3-[5-(1-fluoroethoxy)-3-pyridinyl]-1-(4-fluorophenyl)pyrrolo[3,2-c]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone (PubChem CID 163482882) has the molecular formula C115H112F8N12O14S2 and a molecular weight of 2102.35 g/mol. Its IUPAC name is 2-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(1S,2S)-2-(oxan-4-yl)cyclopentyl]ethanone;1-[3-[5-(1-fluoroethoxy)-3-pyridinyl]-1-(4-fluorophenyl)pyrrolo[3,2-c]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone.

Molecular Properties

Compound Name2-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(1S,2S)-2-(oxan-4-yl)cyclopentyl]ethanone;1-[3-[5-(1-fluoroethoxy)-3-pyridinyl]-1-(4-fluorophenyl)pyrrolo[3,2-c]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone
PubChem CID163482882
Molecular FormulaC115H112F8N12O14S2
Molecular Weight2102.35 g/mol
Exact Mass2100.77
IUPAC Name2-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(1S,2S)-2-(oxan-4-yl)cyclopentyl]ethanone;1-[3-[5-(1-fluoroethoxy)-3-pyridinyl]-1-(4-fluorophenyl)pyrrolo[3,2-c]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone
SMILESCC(F)Oc1cccc(-c2cn(-c3ccc(F)cc3)c3cc(C(=O)C[C@@]4(C)CCS(=O)(=O)C4)cnc23)c1.CC(F)Oc1cccc(-c2cn(-c3ccc(F)cc3)c3cc(C(=O)C[C@H]4COC[C@@H]4N(C)C)cnc23)c1.CC(F)Oc1cccc(-c2cn(-c3ncc(F)cn3)c3cc(C(=O)C[C@@H]4CCC[C@H]4C4CCOCC4)cnc23)c1.CC(F)Oc1cncc(-c2cn(-c3ccc(F)cc3)c3cc(C(=O)C[C@@]4(C)CCS(=O)(=O)C4)ncc23)c1
InChIInChI=1S/C31H32F2N4O3.C29H29F2N3O3.C28H26F2N2O4S.C27H25F2N3O4S/c1-19(32)40-25-6-2-4-21(12-25)27-18-37(31-35-16-24(33)17-36-31)28-13-23(15-34-30(27)28)29(38)14-22-5-3-7-26(22)20-8-10-39-11-9-20;1-18(30)37-24-6-4-5-19(11-24)25-15-34(23-9-7-22(31)8-10-23)26-12-20(14-32-29(25)26)28(35)13-21-16-36-17-27(21)33(2)3;1-18(29)36-23-5-3-4-19(12-23)24-16-32(22-8-6-21(30)7-9-22)25-13-20(15-31-27(24)25)26(33)14-28(2)10-11-37(34,35)17-28;1-17(28)36-21-9-18(12-30-13-21)23-15-32(20-5-3-19(29)4-6-20)25-10-24(31-14-22(23)25)26(33)11-27(2)7-8-37(34,35)16-27/h2,4,6,12-13,15-20,22,26H,3,5,7-11,14H2,1H3;4-12,14-15,18,21,27H,13,16-17H2,1-3H3;3-9,12-13,15-16,18H,10-11,14,17H2,1-2H3;3-6,9-10,12-15,17H,7-8,11,16H2,1-2H3/t19?,22-,26-;18?,21-,27-;18?,28-;17?,27-/m0011/s1
InChIKeyCGCFNCJPYZWJPE-ZQXIIHOLSA-N
XLogP23.65
TPSA305.13 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds30
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002102.35
LogP ≤ 523.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Analyze 2-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(1S,2S)-2-(oxan-4-yl)cyclopentyl]ethanone;1-[3-[5-(1-fluoroethoxy)-3-pyridinyl]-1-(4-fluorophenyl)pyrrolo[3,2-c]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone with MolForge

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Related Compounds

3-[2,6-Di(propan-2-yl)phenyl]-4-phenyl-16-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,4,6,8,10,12,14-heptaene;3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-16-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1,4,6,8,10,12,14-heptaene;bis(iridium);methanol;tris(2-phenylpyridine);trifluoromethanesulfonic acid
CID 159638761
4-[4-[7-Tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carbonyl]cyclohexane-1-carboxylic acid;1-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-methylsulfonylpropan-1-one;[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]methanone;[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridin-2-yl]-[2,2-dimethyl-4-(pyrimidine-2-carbonyl)piperazin-1-yl]methanone
CID 162221479
3-(3,3-Difluorocyclobutyl)-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]propan-1-one;4-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2,2-dimethyl-4-oxobutanamide;1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-4-methylsulfonylbutan-1-one
CID 163707275
4-([1]Benzofuro[3,2-b]pyridin-4-yl)-8-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-[1]benzofuro[3,2-b]pyridine;8-carbazol-9-yl-4-imidazol-1-yl-[1]benzofuro[3,2-b]pyridine;4-pyridin-2-yl-8-pyrido[3,2-b]indol-5-yl-[1]benzofuro[3,2-b]pyridine
CID 158799147
5-[4,6-Bis[2-(3-butan-2-ylphenyl)-4,6-dimethylpyrido[3,2-b]indol-5-yl]-1,3,5-triazin-2-yl]-2-(3-butan-2-ylphenyl)-4,6-dimethylpyrido[3,2-b]indole;8-(4,6-diphenylpyrido[3,2-b]indol-5-yl)-2-[3-[8-(4,6-diphenylpyrido[3,2-b]indol-5-yl)-[1]benzofuro[3,2-b]pyridin-2-yl]-5-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]phenyl]-[1]benzofuro[3,2-b]pyridine
CID 159873374
Cyclohexyl-[4-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]methanone;cyclopropyl-[4-[[4-(2,4-dimethylimidazol-1-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]methanone;4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-7-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidine;4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-2-piperidin-1-ylfuro[3,2-d]pyrimidine
CID 160203957
1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-[(3R)-3-(hydroxymethyl)oxolan-3-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-[(3R)-3-isocyanooxolan-3-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrrolo[3,2-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-[2-fluoro-5-(1-fluoroethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
CID 163426906
1-[3-[2-(dimethylamino)-4-pyridinyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-[(1R,2R)-2-hydroxy-1-methylcyclopentyl]ethanone;(4-ethylpiperazin-1-yl)-[3-[5-(1-fluoroethoxy)-3-pyridinyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]methanone;1-[3-[5-(1-fluoroethoxy)-2-methyl-3-pyridinyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-[(3S,4S)-4-hydroxy-3-methyl-1,1-dioxothiolan-3-yl]ethanone
CID 163550909
N-[(1S,2R)-2-aminocyclopentyl]-3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide;N-[(1R,2R)-2-aminocyclopentyl]-3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide;N-[(1R,2S)-2-aminocyclopentyl]-3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide;3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrrolo[3,2-c]pyridine-6-carboxamide
CID 163581555
2-[(3S,4S)-4-aminooxolan-3-yl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]ethanone;1-[1-ethyl-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[7-[3-(1-fluoroethoxy)phenyl]-5-(4-fluorophenyl)pyrrolo[2,3-b]pyrazin-3-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-methylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
CID 163719954
N-[(3R)-4-(dimethylamino)oxolan-3-yl]-3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide;3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrrolo[3,2-b]pyridine-6-carboxamide;3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-[(1R,2R)-2-morpholin-4-ylcyclopentyl]pyrrolo[3,2-b]pyridine-6-carboxamide;3-[5-(1-fluoroethoxy)-3-pyridinyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-c]pyridine-6-carboxamide
CID 163730521
bis(1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone);1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[1-(4-fluorophenyl)-3-(2-methylpyrazol-3-yl)pyrazolo[4,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone
CID 163766024

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(1S,2S)-2-(oxan-4-yl)cyclopentyl]ethanone;1-[3-[5-(1-fluoroethoxy)-3-pyridinyl]-1-(4-fluorophenyl)pyrrolo[3,2-c]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone?
The IUPAC name of 2-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(1S,2S)-2-(oxan-4-yl)cyclopentyl]ethanone;1-[3-[5-(1-fluoroethoxy)-3-pyridinyl]-1-(4-fluorophenyl)pyrrolo[3,2-c]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone (CID 163482882) is 2-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(1S,2S)-2-(oxan-4-yl)cyclopentyl]ethanone;1-[3-[5-(1-fluoroethoxy)-3-pyridinyl]-1-(4-fluorophenyl)pyrrolo[3,2-c]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone.
What is the SMILES notation for 2-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(1S,2S)-2-(oxan-4-yl)cyclopentyl]ethanone;1-[3-[5-(1-fluoroethoxy)-3-pyridinyl]-1-(4-fluorophenyl)pyrrolo[3,2-c]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone?
The canonical SMILES for 2-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(1S,2S)-2-(oxan-4-yl)cyclopentyl]ethanone;1-[3-[5-(1-fluoroethoxy)-3-pyridinyl]-1-(4-fluorophenyl)pyrrolo[3,2-c]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone is CC(F)Oc1cccc(-c2cn(-c3ccc(F)cc3)c3cc(C(=O)C[C@@]4(C)CCS(=O)(=O)C4)cnc23)c1.CC(F)Oc1cccc(-c2cn(-c3ccc(F)cc3)c3cc(C(=O)C[C@H]4COC[C@@H]4N(C)C)cnc23)c1.CC(F)Oc1cccc(-c2cn(-c3ncc(F)cn3)c3cc(C(=O)C[C@@H]4CCC[C@H]4C4CCOCC4)cnc23)c1.CC(F)Oc1cncc(-c2cn(-c3ccc(F)cc3)c3cc(C(=O)C[C@@]4(C)CCS(=O)(=O)C4)ncc23)c1.
What is the InChIKey of 2-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(1S,2S)-2-(oxan-4-yl)cyclopentyl]ethanone;1-[3-[5-(1-fluoroethoxy)-3-pyridinyl]-1-(4-fluorophenyl)pyrrolo[3,2-c]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone?
The InChIKey is CGCFNCJPYZWJPE-ZQXIIHOLSA-N. The full InChI is InChI=1S/C31H32F2N4O3.C29H29F2N3O3.C28H26F2N2O4S.C27H25F2N3O4S/c1-19(32)40-25-6-2-4-21(12-25)27-18-37(31-35-16-24(33)17-36-31)28-13-23(15-34-30(27)28)29(38)14-22-5-3-7-26(22)20-8-10-39-11-9-20;1-18(30)37-24-6-4-5-19(11-24)25-15-34(23-9-7-22(31)8-10-23)26-12-20(14-32-29(25)26)28(35)13-21-16-36-17-27(21)33(2)3;1-18(29)36-23-5-3-4-19(12-23)24-16-32(22-8-6-21(30)7-9-22)25-13-20(15-31-27(24)25)26(33)14-28(2)10-11-37(34,35)17-28;1-17(28)36-21-9-18(12-30-13-21)23-15-32(20-5-3-19(29)4-6-20)25-10-24(31-14-22(23)25)26(33)11-27(2)7-8-37(34,35)16-27/h2,4,6,12-13,15-20,22,26H,3,5,7-11,14H2,1H3;4-12,14-15,18,21,27H,13,16-17H2,1-3H3;3-9,12-13,15-16,18H,10-11,14,17H2,1-2H3;3-6,9-10,12-15,17H,7-8,11,16H2,1-2H3/t19?,22-,26-;18?,21-,27-;18?,28-;17?,27-/m0011/s1.
What are the key properties of 2-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(1S,2S)-2-(oxan-4-yl)cyclopentyl]ethanone;1-[3-[5-(1-fluoroethoxy)-3-pyridinyl]-1-(4-fluorophenyl)pyrrolo[3,2-c]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone?
2-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(1S,2S)-2-(oxan-4-yl)cyclopentyl]ethanone;1-[3-[5-(1-fluoroethoxy)-3-pyridinyl]-1-(4-fluorophenyl)pyrrolo[3,2-c]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone has a molecular weight of 2102.35 g/mol, XLogP of 23.65, 30 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-(dimethylamino)oxolan-3-yl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(1S,2S)-2-(oxan-4-yl)cyclopentyl]ethanone;1-[3-[5-(1-fluoroethoxy)-3-pyridinyl]-1-(4-fluorophenyl)pyrrolo[3,2-c]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone is sourced from PubChem (CID 163482882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).