5-fluoro-4-(5-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

C21H18F2N4O3S — CID 90413204

IUPAC5-fluoro-4-(5-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCOc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CCN(S(C)(=O)=O)CC3)c(C#N)c12
InChIInChI=1S/C21H18F2N4O3S/c1-30-17-4-3-13(22)9-14(17)18-16(23)11-25-21-19(18)15(10-24)20(26-21)12-5-7-27(8-6-12)31(2,28)29/h3-5,9,11H,6-8H2,1-2H3,(H,25,26)
InChIKeyZIGBYLXMGSFJFG-UHFFFAOYSA-N
MW444.46 g/mol
LogP3.44
Rot. Bonds4

About 5-fluoro-4-(5-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

5-fluoro-4-(5-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 90413204) has the molecular formula C21H18F2N4O3S and a molecular weight of 444.46 g/mol. Its IUPAC name is 5-fluoro-4-(5-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-fluoro-4-(5-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID90413204
Molecular FormulaC21H18F2N4O3S
Molecular Weight444.46 g/mol
Exact Mass444.11
IUPAC Name5-fluoro-4-(5-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCOc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CCN(S(C)(=O)=O)CC3)c(C#N)c12
InChIInChI=1S/C21H18F2N4O3S/c1-30-17-4-3-13(22)9-14(17)18-16(23)11-25-21-19(18)15(10-24)20(26-21)12-5-7-27(8-6-12)31(2,28)29/h3-5,9,11H,6-8H2,1-2H3,(H,25,26)
InChIKeyZIGBYLXMGSFJFG-UHFFFAOYSA-N
XLogP3.44
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-fluoro-4-(5-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(5-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 5-fluoro-4-(5-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 90413204) is 5-fluoro-4-(5-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 5-fluoro-4-(5-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 5-fluoro-4-(5-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CCN(S(C)(=O)=O)CC3)c(C#N)c12.
What is the InChIKey of 5-fluoro-4-(5-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is ZIGBYLXMGSFJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O3S/c1-30-17-4-3-13(22)9-14(17)18-16(23)11-25-21-19(18)15(10-24)20(26-21)12-5-7-27(8-6-12)31(2,28)29/h3-5,9,11H,6-8H2,1-2H3,(H,25,26).
What are the key properties of 5-fluoro-4-(5-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
5-fluoro-4-(5-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 444.46 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(5-fluoro-2-methoxyphenyl)-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 90413204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).