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

C28H25FN4O5S2 — CID 118897251

IUPAC4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCOc1ccc(F)cc1-c1c(C#N)cnc2c1cc(C1=CCN(S(C)(=O)=O)CC1)n2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H25FN4O5S2/c1-18-4-7-22(8-5-18)40(36,37)33-25(19-10-12-32(13-11-19)39(3,34)35)15-24-27(20(16-30)17-31-28(24)33)23-14-21(29)6-9-26(23)38-2/h4-10,14-15,17H,11-13H2,1-3H3
InChIKeyKAFSSEFYYHIXBU-UHFFFAOYSA-N
MW580.66 g/mol
LogP4.32
Rot. Bonds6

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

4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 118897251) has the molecular formula C28H25FN4O5S2 and a molecular weight of 580.66 g/mol. Its IUPAC name is 4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID118897251
Molecular FormulaC28H25FN4O5S2
Molecular Weight580.66 g/mol
Exact Mass580.13
IUPAC Name4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCOc1ccc(F)cc1-c1c(C#N)cnc2c1cc(C1=CCN(S(C)(=O)=O)CC1)n2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H25FN4O5S2/c1-18-4-7-22(8-5-18)40(36,37)33-25(19-10-12-32(13-11-19)39(3,34)35)15-24-27(20(16-30)17-31-28(24)33)23-14-21(29)6-9-26(23)38-2/h4-10,14-15,17H,11-13H2,1-3H3
InChIKeyKAFSSEFYYHIXBU-UHFFFAOYSA-N
XLogP4.32
TPSA122.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.66
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 118897251) is 4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile is COc1ccc(F)cc1-c1c(C#N)cnc2c1cc(C1=CCN(S(C)(=O)=O)CC1)n2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is KAFSSEFYYHIXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O5S2/c1-18-4-7-22(8-5-18)40(36,37)33-25(19-10-12-32(13-11-19)39(3,34)35)15-24-27(20(16-30)17-31-28(24)33)23-14-21(29)6-9-26(23)38-2/h4-10,14-15,17H,11-13H2,1-3H3.
What are the key properties of 4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile?
4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 580.66 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 118897251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).