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

C21H21FN4O4S — CID 90420709

IUPAC2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethanesulfonamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(=O)CS(N)(=O)=O)CC3)cc12
InChIInChI=1S/C21H21FN4O4S/c1-30-19-3-2-14(22)10-16(19)15-4-7-24-21-17(15)11-18(25-21)13-5-8-26(9-6-13)20(27)12-31(23,28)29/h2-5,7,10-11H,6,8-9,12H2,1H3,(H,24,25)(H2,23,28,29)
InChIKeyRNCPRWTUDLWACX-UHFFFAOYSA-N
MW444.49 g/mol
LogP2.28
Rot. Bonds5

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

2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethanesulfonamide (PubChem CID 90420709) has the molecular formula C21H21FN4O4S and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethanesulfonamide.

Molecular Properties

Compound Name2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethanesulfonamide
PubChem CID90420709
Molecular FormulaC21H21FN4O4S
Molecular Weight444.49 g/mol
Exact Mass444.13
IUPAC Name2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethanesulfonamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(=O)CS(N)(=O)=O)CC3)cc12
InChIInChI=1S/C21H21FN4O4S/c1-30-19-3-2-14(22)10-16(19)15-4-7-24-21-17(15)11-18(25-21)13-5-8-26(9-6-13)20(27)12-31(23,28)29/h2-5,7,10-11H,6,8-9,12H2,1H3,(H,24,25)(H2,23,28,29)
InChIKeyRNCPRWTUDLWACX-UHFFFAOYSA-N
XLogP2.28
TPSA118.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethanesulfonamide?
The IUPAC name of 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethanesulfonamide (CID 90420709) is 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethanesulfonamide.
What is the SMILES notation for 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethanesulfonamide?
The canonical SMILES for 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethanesulfonamide is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(=O)CS(N)(=O)=O)CC3)cc12.
What is the InChIKey of 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethanesulfonamide?
The InChIKey is RNCPRWTUDLWACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4S/c1-30-19-3-2-14(22)10-16(19)15-4-7-24-21-17(15)11-18(25-21)13-5-8-26(9-6-13)20(27)12-31(23,28)29/h2-5,7,10-11H,6,8-9,12H2,1H3,(H,24,25)(H2,23,28,29).
What are the key properties of 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethanesulfonamide?
2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethanesulfonamide has a molecular weight of 444.49 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethanesulfonamide is sourced from PubChem (CID 90420709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).