2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N-methyl-2-oxoethanesulfonamide

C22H24F2N4O4S — CID 90420257

IUPAC2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N-methyl-2-oxoethanesulfonamide
SMILESCNS(=O)(=O)CC(=O)N1CCC(c2cc3c(-c4cc(F)ccc4OC)c(F)cnc3[nH]2)CC1
InChIInChI=1S/C22H24F2N4O4S/c1-25-33(30,31)12-20(29)28-7-5-13(6-8-28)18-10-16-21(17(24)11-26-22(16)27-18)15-9-14(23)3-4-19(15)32-2/h3-4,9-11,13,25H,5-8,12H2,1-2H3,(H,26,27)
InChIKeyQPPLMCYQCLXLOE-UHFFFAOYSA-N
MW478.52 g/mol
LogP2.77
Rot. Bonds6

About 2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N-methyl-2-oxoethanesulfonamide

2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N-methyl-2-oxoethanesulfonamide (PubChem CID 90420257) has the molecular formula C22H24F2N4O4S and a molecular weight of 478.52 g/mol. Its IUPAC name is 2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N-methyl-2-oxoethanesulfonamide.

Molecular Properties

Compound Name2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N-methyl-2-oxoethanesulfonamide
PubChem CID90420257
Molecular FormulaC22H24F2N4O4S
Molecular Weight478.52 g/mol
Exact Mass478.15
IUPAC Name2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N-methyl-2-oxoethanesulfonamide
SMILESCNS(=O)(=O)CC(=O)N1CCC(c2cc3c(-c4cc(F)ccc4OC)c(F)cnc3[nH]2)CC1
InChIInChI=1S/C22H24F2N4O4S/c1-25-33(30,31)12-20(29)28-7-5-13(6-8-28)18-10-16-21(17(24)11-26-22(16)27-18)15-9-14(23)3-4-19(15)32-2/h3-4,9-11,13,25H,5-8,12H2,1-2H3,(H,26,27)
InChIKeyQPPLMCYQCLXLOE-UHFFFAOYSA-N
XLogP2.77
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N-methyl-2-oxoethanesulfonamide?
The IUPAC name of 2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N-methyl-2-oxoethanesulfonamide (CID 90420257) is 2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N-methyl-2-oxoethanesulfonamide.
What is the SMILES notation for 2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N-methyl-2-oxoethanesulfonamide?
The canonical SMILES for 2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N-methyl-2-oxoethanesulfonamide is CNS(=O)(=O)CC(=O)N1CCC(c2cc3c(-c4cc(F)ccc4OC)c(F)cnc3[nH]2)CC1.
What is the InChIKey of 2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N-methyl-2-oxoethanesulfonamide?
The InChIKey is QPPLMCYQCLXLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O4S/c1-25-33(30,31)12-20(29)28-7-5-13(6-8-28)18-10-16-21(17(24)11-26-22(16)27-18)15-9-14(23)3-4-19(15)32-2/h3-4,9-11,13,25H,5-8,12H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N-methyl-2-oxoethanesulfonamide?
2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N-methyl-2-oxoethanesulfonamide has a molecular weight of 478.52 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-fluoro-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N-methyl-2-oxoethanesulfonamide is sourced from PubChem (CID 90420257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).