N-[6-(4,4-difluorocyclohexyl)oxy-5-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]ethanesulfonamide

C21H24F2N4O4S — CID 135278698

IUPACN-[6-(4,4-difluorocyclohexyl)oxy-5-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cnc(OC2CCC(F)(F)CC2)c(-c2cc(C)n(O)c3nccc2-3)c1
InChIInChI=1S/C21H24F2N4O4S/c1-3-32(29,30)26-14-11-18(17-10-13(2)27(28)19-16(17)6-9-24-19)20(25-12-14)31-15-4-7-21(22,23)8-5-15/h6,9-12,15,26,28H,3-5,7-8H2,1-2H3
InChIKeyODEDZFZZVYSRDP-UHFFFAOYSA-N
MW466.51 g/mol
LogP4.31
Rot. Bonds6

About N-[6-(4,4-difluorocyclohexyl)oxy-5-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]ethanesulfonamide

N-[6-(4,4-difluorocyclohexyl)oxy-5-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]ethanesulfonamide (PubChem CID 135278698) has the molecular formula C21H24F2N4O4S and a molecular weight of 466.51 g/mol. Its IUPAC name is N-[6-(4,4-difluorocyclohexyl)oxy-5-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[6-(4,4-difluorocyclohexyl)oxy-5-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]ethanesulfonamide
PubChem CID135278698
Molecular FormulaC21H24F2N4O4S
Molecular Weight466.51 g/mol
Exact Mass466.15
IUPAC NameN-[6-(4,4-difluorocyclohexyl)oxy-5-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cnc(OC2CCC(F)(F)CC2)c(-c2cc(C)n(O)c3nccc2-3)c1
InChIInChI=1S/C21H24F2N4O4S/c1-3-32(29,30)26-14-11-18(17-10-13(2)27(28)19-16(17)6-9-24-19)20(25-12-14)31-15-4-7-21(22,23)8-5-15/h6,9-12,15,26,28H,3-5,7-8H2,1-2H3
InChIKeyODEDZFZZVYSRDP-UHFFFAOYSA-N
XLogP4.31
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4,4-difluorocyclohexyl)oxy-5-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]ethanesulfonamide?
The IUPAC name of N-[6-(4,4-difluorocyclohexyl)oxy-5-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]ethanesulfonamide (CID 135278698) is N-[6-(4,4-difluorocyclohexyl)oxy-5-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]ethanesulfonamide.
What is the SMILES notation for N-[6-(4,4-difluorocyclohexyl)oxy-5-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]ethanesulfonamide?
The canonical SMILES for N-[6-(4,4-difluorocyclohexyl)oxy-5-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]ethanesulfonamide is CCS(=O)(=O)Nc1cnc(OC2CCC(F)(F)CC2)c(-c2cc(C)n(O)c3nccc2-3)c1.
What is the InChIKey of N-[6-(4,4-difluorocyclohexyl)oxy-5-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]ethanesulfonamide?
The InChIKey is ODEDZFZZVYSRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O4S/c1-3-32(29,30)26-14-11-18(17-10-13(2)27(28)19-16(17)6-9-24-19)20(25-12-14)31-15-4-7-21(22,23)8-5-15/h6,9-12,15,26,28H,3-5,7-8H2,1-2H3.
What are the key properties of N-[6-(4,4-difluorocyclohexyl)oxy-5-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]ethanesulfonamide?
N-[6-(4,4-difluorocyclohexyl)oxy-5-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]ethanesulfonamide has a molecular weight of 466.51 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4,4-difluorocyclohexyl)oxy-5-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]ethanesulfonamide is sourced from PubChem (CID 135278698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).