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

C23H27FN4O4S — CID 90419845

IUPAC2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N,N-dimethyl-2-oxoethanesulfonamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(=O)CS(=O)(=O)N(C)C)CC3)cc12
InChIInChI=1S/C23H27FN4O4S/c1-27(2)33(30,31)14-22(29)28-10-7-15(8-11-28)20-13-19-17(6-9-25-23(19)26-20)18-12-16(24)4-5-21(18)32-3/h4-6,9,12-13,15H,7-8,10-11,14H2,1-3H3,(H,25,26)
InChIKeyPZMWYPQXIWUJPS-UHFFFAOYSA-N
MW474.56 g/mol
LogP2.97
Rot. Bonds6

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

2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N,N-dimethyl-2-oxoethanesulfonamide (PubChem CID 90419845) has the molecular formula C23H27FN4O4S and a molecular weight of 474.56 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,N-dimethyl-2-oxoethanesulfonamide.

Molecular Properties

Compound Name2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N,N-dimethyl-2-oxoethanesulfonamide
PubChem CID90419845
Molecular FormulaC23H27FN4O4S
Molecular Weight474.56 g/mol
Exact Mass474.17
IUPAC Name2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N,N-dimethyl-2-oxoethanesulfonamide
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(=O)CS(=O)(=O)N(C)C)CC3)cc12
InChIInChI=1S/C23H27FN4O4S/c1-27(2)33(30,31)14-22(29)28-10-7-15(8-11-28)20-13-19-17(6-9-25-23(19)26-20)18-12-16(24)4-5-21(18)32-3/h4-6,9,12-13,15H,7-8,10-11,14H2,1-3H3,(H,25,26)
InChIKeyPZMWYPQXIWUJPS-UHFFFAOYSA-N
XLogP2.97
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 52.97
H-Bond Donors ≤ 51
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,N-dimethyl-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,N-dimethyl-2-oxoethanesulfonamide (CID 90419845) is 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N,N-dimethyl-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,N-dimethyl-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,N-dimethyl-2-oxoethanesulfonamide is COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(=O)CS(=O)(=O)N(C)C)CC3)cc12.
What is the InChIKey of 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N,N-dimethyl-2-oxoethanesulfonamide?
The InChIKey is PZMWYPQXIWUJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O4S/c1-27(2)33(30,31)14-22(29)28-10-7-15(8-11-28)20-13-19-17(6-9-25-23(19)26-20)18-12-16(24)4-5-21(18)32-3/h4-6,9,12-13,15H,7-8,10-11,14H2,1-3H3,(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,N-dimethyl-2-oxoethanesulfonamide?
2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-N,N-dimethyl-2-oxoethanesulfonamide has a molecular weight of 474.56 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 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,N-dimethyl-2-oxoethanesulfonamide is sourced from PubChem (CID 90419845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).