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

C22H25FN4O4S — CID 90420450

IUPAC2-[4-[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)ccnc3[nH]2)CC1
InChIInChI=1S/C22H25FN4O4S/c1-24-32(29,30)13-21(28)27-9-6-14(7-10-27)19-12-18-16(5-8-25-22(18)26-19)17-11-15(23)3-4-20(17)31-2/h3-5,8,11-12,14,24H,6-7,9-10,13H2,1-2H3,(H,25,26)
InChIKeyYKEANJIFLZGBAI-UHFFFAOYSA-N
MW460.53 g/mol
LogP2.63
Rot. Bonds6

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

2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N-methyl-2-oxoethanesulfonamide (PubChem CID 90420450) has the molecular formula C22H25FN4O4S and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[4-[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-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N-methyl-2-oxoethanesulfonamide
PubChem CID90420450
Molecular FormulaC22H25FN4O4S
Molecular Weight460.53 g/mol
Exact Mass460.16
IUPAC Name2-[4-[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)ccnc3[nH]2)CC1
InChIInChI=1S/C22H25FN4O4S/c1-24-32(29,30)13-21(28)27-9-6-14(7-10-27)19-12-18-16(5-8-25-22(18)26-19)17-11-15(23)3-4-20(17)31-2/h3-5,8,11-12,14,24H,6-7,9-10,13H2,1-2H3,(H,25,26)
InChIKeyYKEANJIFLZGBAI-UHFFFAOYSA-N
XLogP2.63
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]piperidin-1-yl]-N-methyl-2-oxoethanesulfonamide?
The IUPAC name of 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N-methyl-2-oxoethanesulfonamide (CID 90420450) is 2-[4-[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-[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-[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)ccnc3[nH]2)CC1.
What is the InChIKey of 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N-methyl-2-oxoethanesulfonamide?
The InChIKey is YKEANJIFLZGBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4S/c1-24-32(29,30)13-21(28)27-9-6-14(7-10-27)19-12-18-16(5-8-25-22(18)26-19)17-11-15(23)3-4-20(17)31-2/h3-5,8,11-12,14,24H,6-7,9-10,13H2,1-2H3,(H,25,26).
What are the key properties of 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N-methyl-2-oxoethanesulfonamide?
2-[4-[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 460.53 g/mol, XLogP of 2.63, 6 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]piperidin-1-yl]-N-methyl-2-oxoethanesulfonamide is sourced from PubChem (CID 90420450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).