4-[3-(3-fluorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[3-(3-fluorophenyl)sulfinyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[3-(3-fluorophenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;methane

C55H46F3N9O6S3 — CID 159133518

IUPAC4-[3-(3-fluorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[3-(3-fluorophenyl)sulfinyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[3-(3-fluorophenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;methane
SMILESC.Cc1noc(C)c1-c1cnc2[nH]cc(S(=O)(=O)c3cccc(F)c3)c2c1.Cc1noc(C)c1-c1cnc2[nH]cc(S(=O)c3cccc(F)c3)c2c1.Cc1noc(C)c1-c1cnc2[nH]cc(Sc3cccc(F)c3)c2c1
InChIInChI=1S/C18H14FN3O3S.C18H14FN3O2S.C18H14FN3OS.CH4/c1-10-17(11(2)25-22-10)12-6-15-16(9-21-18(15)20-8-12)26(23,24)14-5-3-4-13(19)7-14;1-10-17(11(2)24-22-10)12-6-15-16(9-21-18(15)20-8-12)25(23)14-5-3-4-13(19)7-14;1-10-17(11(2)23-22-10)12-6-15-16(9-21-18(15)20-8-12)24-14-5-3-4-13(19)7-14;/h3-9H,1-2H3,(H,20,21);3-9H,1-2H3,(H,20,21);3-9H,1-2H3,(H,20,21);1H4
InChIKeyKHEOPCRKXOQNAR-UHFFFAOYSA-N
MW1082.22 g/mol
LogP13.71
Rot. Bonds9

About 4-[3-(3-fluorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[3-(3-fluorophenyl)sulfinyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[3-(3-fluorophenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;methane

4-[3-(3-fluorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[3-(3-fluorophenyl)sulfinyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[3-(3-fluorophenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;methane (PubChem CID 159133518) has the molecular formula C55H46F3N9O6S3 and a molecular weight of 1082.22 g/mol. Its IUPAC name is 4-[3-(3-fluorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[3-(3-fluorophenyl)sulfinyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[3-(3-fluorophenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;methane.

Molecular Properties

Compound Name4-[3-(3-fluorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[3-(3-fluorophenyl)sulfinyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[3-(3-fluorophenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;methane
PubChem CID159133518
Molecular FormulaC55H46F3N9O6S3
Molecular Weight1082.22 g/mol
Exact Mass1081.27
IUPAC Name4-[3-(3-fluorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[3-(3-fluorophenyl)sulfinyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[3-(3-fluorophenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;methane
SMILESC.Cc1noc(C)c1-c1cnc2[nH]cc(S(=O)(=O)c3cccc(F)c3)c2c1.Cc1noc(C)c1-c1cnc2[nH]cc(S(=O)c3cccc(F)c3)c2c1.Cc1noc(C)c1-c1cnc2[nH]cc(Sc3cccc(F)c3)c2c1
InChIInChI=1S/C18H14FN3O3S.C18H14FN3O2S.C18H14FN3OS.CH4/c1-10-17(11(2)25-22-10)12-6-15-16(9-21-18(15)20-8-12)26(23,24)14-5-3-4-13(19)7-14;1-10-17(11(2)24-22-10)12-6-15-16(9-21-18(15)20-8-12)25(23)14-5-3-4-13(19)7-14;1-10-17(11(2)23-22-10)12-6-15-16(9-21-18(15)20-8-12)24-14-5-3-4-13(19)7-14;/h3-9H,1-2H3,(H,20,21);3-9H,1-2H3,(H,20,21);3-9H,1-2H3,(H,20,21);1H4
InChIKeyKHEOPCRKXOQNAR-UHFFFAOYSA-N
XLogP13.71
TPSA215.34 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001082.22
LogP ≤ 513.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 4-[3-(3-fluorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[3-(3-fluorophenyl)sulfinyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[3-(3-fluorophenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;methane 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

4-[3-(3-fluorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 90427356
4-[3-(3-fluorophenyl)sulfinyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
CID 90448946
4-[3-(3-fluorophenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
CID 90448947
4-[[1-(Benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-fluoromethyl]thiane 1,1-dioxide
CID 90448969
3,5-dimethyl-4-(3-phenylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoxazole
CID 90425784
4-[3-(benzenesulfonyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 117628384
4-[[5-(3,5-dimethylisoxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylene]thiane 1,1-dioxide
CID 117628271
[(1R,2S)-2-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl] methanesulfonate;[(1R,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentyl] methanesulfonate
CID 164052411
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoropyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 164114946
4-[[4-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide
CID 90426385
4-[4-(benzenesulfonyl)-3-[methyl(phenyl)phosphoryl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
CID 90426750
4-[4-(benzenesulfonyl)-3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
CID 90427953

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-fluorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[3-(3-fluorophenyl)sulfinyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[3-(3-fluorophenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;methane?
The IUPAC name of 4-[3-(3-fluorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[3-(3-fluorophenyl)sulfinyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[3-(3-fluorophenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;methane (CID 159133518) is 4-[3-(3-fluorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[3-(3-fluorophenyl)sulfinyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[3-(3-fluorophenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;methane.
What is the SMILES notation for 4-[3-(3-fluorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[3-(3-fluorophenyl)sulfinyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[3-(3-fluorophenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;methane?
The canonical SMILES for 4-[3-(3-fluorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[3-(3-fluorophenyl)sulfinyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[3-(3-fluorophenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;methane is C.Cc1noc(C)c1-c1cnc2[nH]cc(S(=O)(=O)c3cccc(F)c3)c2c1.Cc1noc(C)c1-c1cnc2[nH]cc(S(=O)c3cccc(F)c3)c2c1.Cc1noc(C)c1-c1cnc2[nH]cc(Sc3cccc(F)c3)c2c1.
What is the InChIKey of 4-[3-(3-fluorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[3-(3-fluorophenyl)sulfinyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[3-(3-fluorophenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;methane?
The InChIKey is KHEOPCRKXOQNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O3S.C18H14FN3O2S.C18H14FN3OS.CH4/c1-10-17(11(2)25-22-10)12-6-15-16(9-21-18(15)20-8-12)26(23,24)14-5-3-4-13(19)7-14;1-10-17(11(2)24-22-10)12-6-15-16(9-21-18(15)20-8-12)25(23)14-5-3-4-13(19)7-14;1-10-17(11(2)23-22-10)12-6-15-16(9-21-18(15)20-8-12)24-14-5-3-4-13(19)7-14;/h3-9H,1-2H3,(H,20,21);3-9H,1-2H3,(H,20,21);3-9H,1-2H3,(H,20,21);1H4.
What are the key properties of 4-[3-(3-fluorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[3-(3-fluorophenyl)sulfinyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[3-(3-fluorophenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;methane?
4-[3-(3-fluorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[3-(3-fluorophenyl)sulfinyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[3-(3-fluorophenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;methane has a molecular weight of 1082.22 g/mol, XLogP of 13.71, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-fluorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[3-(3-fluorophenyl)sulfinyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[3-(3-fluorophenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;methane is sourced from PubChem (CID 159133518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).