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

C31H30FN3O3S2 — CID 90398762

IUPAC3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(CN4CCCCC4)s3)cc12
InChIInChI=1S/C31H30FN3O3S2/c1-21-9-12-24(13-10-21)40(36,37)35-20-27(25-7-6-8-28(32)30(25)38-2)26-17-22(18-33-31(26)35)29-14-11-23(39-29)19-34-15-4-3-5-16-34/h6-14,17-18,20H,3-5,15-16,19H2,1-2H3
InChIKeyYPLLUWNMPJJVIR-UHFFFAOYSA-N
MW575.73 g/mol
LogP7.11
Rot. Bonds7

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

3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine (PubChem CID 90398762) has the molecular formula C31H30FN3O3S2 and a molecular weight of 575.73 g/mol. Its IUPAC name is 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine
PubChem CID90398762
Molecular FormulaC31H30FN3O3S2
Molecular Weight575.73 g/mol
Exact Mass575.17
IUPAC Name3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(CN4CCCCC4)s3)cc12
InChIInChI=1S/C31H30FN3O3S2/c1-21-9-12-24(13-10-21)40(36,37)35-20-27(25-7-6-8-28(32)30(25)38-2)26-17-22(18-33-31(26)35)29-14-11-23(39-29)19-34-15-4-3-5-16-34/h6-14,17-18,20H,3-5,15-16,19H2,1-2H3
InChIKeyYPLLUWNMPJJVIR-UHFFFAOYSA-N
XLogP7.11
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.73
LogP ≤ 57.11
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-(piperidin-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-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine (CID 90398762) is 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-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-(piperidin-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-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine is COc1c(F)cccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(CN4CCCCC4)s3)cc12.
What is the InChIKey of 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine?
The InChIKey is YPLLUWNMPJJVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O3S2/c1-21-9-12-24(13-10-21)40(36,37)35-20-27(25-7-6-8-28(32)30(25)38-2)26-17-22(18-33-31(26)35)29-14-11-23(39-29)19-34-15-4-3-5-16-34/h6-14,17-18,20H,3-5,15-16,19H2,1-2H3.
What are the key properties of 3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine?
3-(3-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine has a molecular weight of 575.73 g/mol, XLogP of 7.11, 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-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90398762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).