3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine

C31H28FN3O5S2 — CID 90226288

IUPAC3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cccc(S(=O)(=O)N4CCCC4)c3)cc12
InChIInChI=1S/C31H28FN3O5S2/c1-21-11-13-24(14-12-21)42(38,39)35-20-28(26-9-6-10-29(32)30(26)40-2)27-18-23(19-33-31(27)35)22-7-5-8-25(17-22)41(36,37)34-15-3-4-16-34/h5-14,17-20H,3-4,15-16H2,1-2H3
InChIKeyIAOLQSFHGMLTLI-UHFFFAOYSA-N
MW605.71 g/mol
LogP5.85
Rot. Bonds7

About 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine

3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine (PubChem CID 90226288) has the molecular formula C31H28FN3O5S2 and a molecular weight of 605.71 g/mol. Its IUPAC name is 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine
PubChem CID90226288
Molecular FormulaC31H28FN3O5S2
Molecular Weight605.71 g/mol
Exact Mass605.15
IUPAC Name3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cccc(S(=O)(=O)N4CCCC4)c3)cc12
InChIInChI=1S/C31H28FN3O5S2/c1-21-11-13-24(14-12-21)42(38,39)35-20-28(26-9-6-10-29(32)30(26)40-2)27-18-23(19-33-31(27)35)22-7-5-8-25(17-22)41(36,37)34-15-3-4-16-34/h5-14,17-20H,3-4,15-16H2,1-2H3
InChIKeyIAOLQSFHGMLTLI-UHFFFAOYSA-N
XLogP5.85
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.71
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine (CID 90226288) is 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine is COc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cccc(S(=O)(=O)N4CCCC4)c3)cc12.
What is the InChIKey of 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine?
The InChIKey is IAOLQSFHGMLTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN3O5S2/c1-21-11-13-24(14-12-21)42(38,39)35-20-28(26-9-6-10-29(32)30(26)40-2)27-18-23(19-33-31(27)35)22-7-5-8-25(17-22)41(36,37)34-15-3-4-16-34/h5-14,17-20H,3-4,15-16H2,1-2H3.
What are the key properties of 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine?
3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine has a molecular weight of 605.71 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90226288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).