N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide

C27H27FN4O4S2 — CID 139208116

About N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide

N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide (PubChem CID 139208116) has the molecular formula C27H27FN4O4S2 and a molecular weight of 554.67 g/mol. Its IUPAC name is N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
• PubChem CID: 139208116
• Molecular Formula: C27H27FN4O4S2
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.15
• IUPAC Name: N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
• SMILES: COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(S(C)(=O)=NS(=O)(=O)c4ccc(C)cc4)CC3)cc12
• InChI: InChI=1S/C27H27FN4O4S2/c1-18-4-7-21(8-5-18)38(34,35)31-37(3,33)32-14-11-19(12-15-32)25-17-24-22(10-13-29-27(24)30-25)23-16-20(28)6-9-26(23)36-2/h4-11,13,16-17H,12,14-15H2,1-3H3,(H,29,30)
• InChIKey: HVLGYKRKBAMLOX-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 104.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?

The IUPAC name of N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide (CID 139208116) is N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide.

What is the SMILES notation for N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?

The canonical SMILES for N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(S(C)(=O)=NS(=O)(=O)c4ccc(C)cc4)CC3)cc12.

What is the InChIKey of N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?

The InChIKey is HVLGYKRKBAMLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O4S2/c1-18-4-7-21(8-5-18)38(34,35)31-37(3,33)32-14-11-19(12-15-32)25-17-24-22(10-13-29-27(24)30-25)23-16-20(28)6-9-26(23)36-2/h4-11,13,16-17H,12,14-15H2,1-3H3,(H,29,30).

What are the key properties of N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?

N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide has a molecular weight of 554.67 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 139208116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).