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

C30H28FN3O3S2 — CID 90226269

IUPAC3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(CN4CCCC4)s3)cc12
InChIInChI=1S/C30H28FN3O3S2/c1-20-8-11-23(12-9-20)39(35,36)34-19-26(24-6-5-7-27(31)29(24)37-2)25-16-21(17-32-30(25)34)28-13-10-22(38-28)18-33-14-3-4-15-33/h5-13,16-17,19H,3-4,14-15,18H2,1-2H3
InChIKeyPGQLQJWPIZQTEV-UHFFFAOYSA-N
MW561.70 g/mol
LogP6.72
Rot. Bonds7

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

3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine (PubChem CID 90226269) has the molecular formula C30H28FN3O3S2 and a molecular weight of 561.70 g/mol. Its IUPAC name is 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine
PubChem CID90226269
Molecular FormulaC30H28FN3O3S2
Molecular Weight561.70 g/mol
Exact Mass561.16
IUPAC Name3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(CN4CCCC4)s3)cc12
InChIInChI=1S/C30H28FN3O3S2/c1-20-8-11-23(12-9-20)39(35,36)34-19-26(24-6-5-7-27(31)29(24)37-2)25-16-21(17-32-30(25)34)28-13-10-22(38-28)18-33-14-3-4-15-33/h5-13,16-17,19H,3-4,14-15,18H2,1-2H3
InChIKeyPGQLQJWPIZQTEV-UHFFFAOYSA-N
XLogP6.72
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.70
LogP ≤ 56.72
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-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine (CID 90226269) is 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine is COc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(CN4CCCC4)s3)cc12.
What is the InChIKey of 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine?
The InChIKey is PGQLQJWPIZQTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O3S2/c1-20-8-11-23(12-9-20)39(35,36)34-19-26(24-6-5-7-27(31)29(24)37-2)25-16-21(17-32-30(25)34)28-13-10-22(38-28)18-33-14-3-4-15-33/h5-13,16-17,19H,3-4,14-15,18H2,1-2H3.
What are the key properties of 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine?
3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine has a molecular weight of 561.70 g/mol, XLogP of 6.72, 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-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90226269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).