1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[2,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylpyrazol-3-yl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone

C105H98F4N10O12S4 — CID 163412139

IUPAC1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[2,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylpyrazol-3-yl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone
SMILESCc1ccccc1-c1cn(-c2ccc(F)cc2)c2cc(C(=O)C[C@@]3(C)CCS(=O)(=O)C3)cnc12.Cc1ccccc1-c1cn(-c2ccc(F)cc2)c2cc(C(=O)C[C@]3(C)CCS(=O)(=O)C3)cnc12.Cc1ccccc1-c1cn(-c2ccc(F)cc2)c2nc(C(=O)C[C@@]3(C)CCS(=O)(=O)C3)ccc12.Cn1nccc1-c1cn(-c2ccc(F)cc2)c2cc(C(=O)C[C@@]3(C)CCS(=O)(=O)C3)cnc12
InChIInChI=1S/3C27H25FN2O3S.C24H23FN4O3S/c2*1-18-5-3-4-6-22(18)23-16-30(21-9-7-20(28)8-10-21)24-13-19(15-29-26(23)24)25(31)14-27(2)11-12-34(32,33)17-27;1-18-5-3-4-6-21(18)23-16-30(20-9-7-19(28)8-10-20)26-22(23)11-12-24(29-26)25(31)15-27(2)13-14-34(32,33)17-27;1-24(8-10-33(31,32)15-24)12-22(30)16-11-21-23(26-13-16)19(20-7-9-27-28(20)2)14-29(21)18-5-3-17(25)4-6-18/h2*3-10,13,15-16H,11-12,14,17H2,1-2H3;3-12,16H,13-15,17H2,1-2H3;3-7,9,11,13-14H,8,10,12,15H2,1-2H3/t3*27-;24-/m1011/s1
InChIKeyABJYTPMBSBMPSY-TZIVVXQHSA-N
MW1896.26 g/mol
LogP20.58
Rot. Bonds20

About 1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[2,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylpyrazol-3-yl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone

1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[2,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylpyrazol-3-yl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone (PubChem CID 163412139) has the molecular formula C105H98F4N10O12S4 and a molecular weight of 1896.26 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[2,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylpyrazol-3-yl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[2,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylpyrazol-3-yl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone
PubChem CID163412139
Molecular FormulaC105H98F4N10O12S4
Molecular Weight1896.26 g/mol
Exact Mass1894.62
IUPAC Name1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[2,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylpyrazol-3-yl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone
SMILESCc1ccccc1-c1cn(-c2ccc(F)cc2)c2cc(C(=O)C[C@@]3(C)CCS(=O)(=O)C3)cnc12.Cc1ccccc1-c1cn(-c2ccc(F)cc2)c2cc(C(=O)C[C@]3(C)CCS(=O)(=O)C3)cnc12.Cc1ccccc1-c1cn(-c2ccc(F)cc2)c2nc(C(=O)C[C@@]3(C)CCS(=O)(=O)C3)ccc12.Cn1nccc1-c1cn(-c2ccc(F)cc2)c2cc(C(=O)C[C@@]3(C)CCS(=O)(=O)C3)cnc12
InChIInChI=1S/3C27H25FN2O3S.C24H23FN4O3S/c2*1-18-5-3-4-6-22(18)23-16-30(21-9-7-20(28)8-10-21)24-13-19(15-29-26(23)24)25(31)14-27(2)11-12-34(32,33)17-27;1-18-5-3-4-6-21(18)23-16-30(20-9-7-19(28)8-10-20)26-22(23)11-12-24(29-26)25(31)15-27(2)13-14-34(32,33)17-27;1-24(8-10-33(31,32)15-24)12-22(30)16-11-21-23(26-13-16)19(20-7-9-27-28(20)2)14-29(21)18-5-3-17(25)4-6-18/h2*3-10,13,15-16H,11-12,14,17H2,1-2H3;3-12,16H,13-15,17H2,1-2H3;3-7,9,11,13-14H,8,10,12,15H2,1-2H3/t3*27-;24-/m1011/s1
InChIKeyABJYTPMBSBMPSY-TZIVVXQHSA-N
XLogP20.58
TPSA293.94 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001896.26
LogP ≤ 520.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Analyze 1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[2,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylpyrazol-3-yl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[2,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylpyrazol-3-yl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone?
The IUPAC name of 1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[2,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylpyrazol-3-yl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone (CID 163412139) is 1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[2,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylpyrazol-3-yl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[2,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylpyrazol-3-yl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone?
The canonical SMILES for 1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[2,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylpyrazol-3-yl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone is Cc1ccccc1-c1cn(-c2ccc(F)cc2)c2cc(C(=O)C[C@@]3(C)CCS(=O)(=O)C3)cnc12.Cc1ccccc1-c1cn(-c2ccc(F)cc2)c2cc(C(=O)C[C@]3(C)CCS(=O)(=O)C3)cnc12.Cc1ccccc1-c1cn(-c2ccc(F)cc2)c2nc(C(=O)C[C@@]3(C)CCS(=O)(=O)C3)ccc12.Cn1nccc1-c1cn(-c2ccc(F)cc2)c2cc(C(=O)C[C@@]3(C)CCS(=O)(=O)C3)cnc12.
What is the InChIKey of 1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[2,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylpyrazol-3-yl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone?
The InChIKey is ABJYTPMBSBMPSY-TZIVVXQHSA-N. The full InChI is InChI=1S/3C27H25FN2O3S.C24H23FN4O3S/c2*1-18-5-3-4-6-22(18)23-16-30(21-9-7-20(28)8-10-21)24-13-19(15-29-26(23)24)25(31)14-27(2)11-12-34(32,33)17-27;1-18-5-3-4-6-21(18)23-16-30(20-9-7-19(28)8-10-20)26-22(23)11-12-24(29-26)25(31)15-27(2)13-14-34(32,33)17-27;1-24(8-10-33(31,32)15-24)12-22(30)16-11-21-23(26-13-16)19(20-7-9-27-28(20)2)14-29(21)18-5-3-17(25)4-6-18/h2*3-10,13,15-16H,11-12,14,17H2,1-2H3;3-12,16H,13-15,17H2,1-2H3;3-7,9,11,13-14H,8,10,12,15H2,1-2H3/t3*27-;24-/m1011/s1.
What are the key properties of 1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[2,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylpyrazol-3-yl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone?
1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[2,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylpyrazol-3-yl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone has a molecular weight of 1896.26 g/mol, XLogP of 20.58, 20 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[2,3-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[1-(4-fluorophenyl)-3-(2-methylpyrazol-3-yl)pyrrolo[3,2-b]pyridin-6-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone is sourced from PubChem (CID 163412139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).