methyl 2-(3-fluorophenyl)-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-3-carboxylate

C25H18FN3O2S — CID 165391773

IUPACmethyl 2-(3-fluorophenyl)-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccnc3c2ccn3Sc2ccccc2)[nH]c1-c1cccc(F)c1
InChIInChI=1S/C25H18FN3O2S/c1-31-25(30)21-15-22(28-23(21)16-6-5-7-17(26)14-16)19-10-12-27-24-20(19)11-13-29(24)32-18-8-3-2-4-9-18/h2-15,28H,1H3
InChIKeyDBOXUPJMHQUSKO-UHFFFAOYSA-N
MW443.50 g/mol
LogP6.18
Rot. Bonds5

About methyl 2-(3-fluorophenyl)-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-3-carboxylate

methyl 2-(3-fluorophenyl)-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-3-carboxylate (PubChem CID 165391773) has the molecular formula C25H18FN3O2S and a molecular weight of 443.50 g/mol. Its IUPAC name is methyl 2-(3-fluorophenyl)-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-fluorophenyl)-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-3-carboxylate
PubChem CID165391773
Molecular FormulaC25H18FN3O2S
Molecular Weight443.50 g/mol
Exact Mass443.11
IUPAC Namemethyl 2-(3-fluorophenyl)-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccnc3c2ccn3Sc2ccccc2)[nH]c1-c1cccc(F)c1
InChIInChI=1S/C25H18FN3O2S/c1-31-25(30)21-15-22(28-23(21)16-6-5-7-17(26)14-16)19-10-12-27-24-20(19)11-13-29(24)32-18-8-3-2-4-9-18/h2-15,28H,1H3
InChIKeyDBOXUPJMHQUSKO-UHFFFAOYSA-N
XLogP6.18
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-(3-fluorophenyl)-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 4-(5-acrylamido-2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 118705186
Jak3-IN-6
CID 89629876
ethyl 4-[4-fluoro-3-(2-fluoroprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71571570
ethyl 4-[3-fluoro-5-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599329
ethyl 4-[3-(but-2-ynoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599413
ethyl 4-{3-[(2-fluoroacryloyl)amino]phenyl}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599414
ethyl 4-[2-(2-methylprop-2-enoylamino)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599415
Ethyl 4-{2-fluoro-5-[(2-methylacryloyl)amino]phenyl}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599508
ethyl 4-[3-(2-methylidenebutanoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599597
ethyl 4-[3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599598
ethyl 4-[4-fluoro-3-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89629874
methyl 4-{4-fluoro-3-[(2-methylacryloyl)amino]phenyl}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89629990

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-fluorophenyl)-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2-(3-fluorophenyl)-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-3-carboxylate (CID 165391773) is methyl 2-(3-fluorophenyl)-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-(3-fluorophenyl)-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-(3-fluorophenyl)-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-3-carboxylate is COC(=O)c1cc(-c2ccnc3c2ccn3Sc2ccccc2)[nH]c1-c1cccc(F)c1.
What is the InChIKey of methyl 2-(3-fluorophenyl)-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-3-carboxylate?
The InChIKey is DBOXUPJMHQUSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O2S/c1-31-25(30)21-15-22(28-23(21)16-6-5-7-17(26)14-16)19-10-12-27-24-20(19)11-13-29(24)32-18-8-3-2-4-9-18/h2-15,28H,1H3.
What are the key properties of methyl 2-(3-fluorophenyl)-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-3-carboxylate?
methyl 2-(3-fluorophenyl)-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-3-carboxylate has a molecular weight of 443.50 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-fluorophenyl)-5-(1-phenylsulfanylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 165391773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).