1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile

C26H21FN4O3S — CID 90419904

IUPAC1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCOc1ccc(F)cc1-c1c(C#N)cnc2c1cc(C1=CCNCC1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H21FN4O3S/c1-34-24-8-7-19(27)13-21(24)25-18(15-28)16-30-26-22(25)14-23(17-9-11-29-12-10-17)31(26)35(32,33)20-5-3-2-4-6-20/h2-9,13-14,16,29H,10-12H2,1H3
InChIKeySHORNQMCFSLMFK-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.34
Rot. Bonds5

About 1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile

1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 90419904) has the molecular formula C26H21FN4O3S and a molecular weight of 488.54 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID90419904
Molecular FormulaC26H21FN4O3S
Molecular Weight488.54 g/mol
Exact Mass488.13
IUPAC Name1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCOc1ccc(F)cc1-c1c(C#N)cnc2c1cc(C1=CCNCC1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H21FN4O3S/c1-34-24-8-7-19(27)13-21(24)25-18(15-28)16-30-26-22(25)14-23(17-9-11-29-12-10-17)31(26)35(32,33)20-5-3-2-4-6-20/h2-9,13-14,16,29H,10-12H2,1H3
InChIKeySHORNQMCFSLMFK-UHFFFAOYSA-N
XLogP4.34
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 90419904) is 1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile is COc1ccc(F)cc1-c1c(C#N)cnc2c1cc(C1=CCNCC1)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is SHORNQMCFSLMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O3S/c1-34-24-8-7-19(27)13-21(24)25-18(15-28)16-30-26-22(25)14-23(17-9-11-29-12-10-17)31(26)35(32,33)20-5-3-2-4-6-20/h2-9,13-14,16,29H,10-12H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile?
1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 488.54 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-(5-fluoro-2-methoxyphenyl)-2-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 90419904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).