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

C31H29F2N3O3S2 — CID 90398764

IUPAC3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(CN4CCCCC4)s3)cc12
InChIInChI=1S/C31H29F2N3O3S2/c1-20-6-9-24(10-7-20)41(37,38)36-19-27(25-15-22(32)16-28(33)30(25)39-2)26-14-21(17-34-31(26)36)29-11-8-23(40-29)18-35-12-4-3-5-13-35/h6-11,14-17,19H,3-5,12-13,18H2,1-2H3
InChIKeyGFJSNKVDZLAUAY-UHFFFAOYSA-N
MW593.72 g/mol
LogP7.25
Rot. Bonds7

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

3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine (PubChem CID 90398764) has the molecular formula C31H29F2N3O3S2 and a molecular weight of 593.72 g/mol. Its IUPAC name is 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine
PubChem CID90398764
Molecular FormulaC31H29F2N3O3S2
Molecular Weight593.72 g/mol
Exact Mass593.16
IUPAC Name3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine
SMILESCOc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(CN4CCCCC4)s3)cc12
InChIInChI=1S/C31H29F2N3O3S2/c1-20-6-9-24(10-7-20)41(37,38)36-19-27(25-15-22(32)16-28(33)30(25)39-2)26-14-21(17-34-31(26)36)29-11-8-23(40-29)18-35-12-4-3-5-13-35/h6-11,14-17,19H,3-5,12-13,18H2,1-2H3
InChIKeyGFJSNKVDZLAUAY-UHFFFAOYSA-N
XLogP7.25
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.72
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine (CID 90398764) is 3-(3,5-difluoro-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-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine is COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3ccc(CN4CCCCC4)s3)cc12.
What is the InChIKey of 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine?
The InChIKey is GFJSNKVDZLAUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N3O3S2/c1-20-6-9-24(10-7-20)41(37,38)36-19-27(25-15-22(32)16-28(33)30(25)39-2)26-14-21(17-34-31(26)36)29-11-8-23(40-29)18-35-12-4-3-5-13-35/h6-11,14-17,19H,3-5,12-13,18H2,1-2H3.
What are the key properties of 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine?
3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine has a molecular weight of 593.72 g/mol, XLogP of 7.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90398764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).