[4-fluoro-3-[4-hydroxy-4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl] methanesulfonate

C22H30FN3O5S — CID 126592240

IUPAC[4-fluoro-3-[4-hydroxy-4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl] methanesulfonate
SMILESCC(CC(O)N1C2CC3(C)CC1CC(O)(C2)C3)c1c[nH]c2ncc(OS(C)(=O)=O)c(F)c12
InChIInChI=1S/C22H30FN3O5S/c1-12(15-9-24-20-18(15)19(23)16(10-25-20)31-32(3,29)30)4-17(27)26-13-5-21(2)6-14(26)8-22(28,7-13)11-21/h9-10,12-14,17,27-28H,4-8,11H2,1-3H3,(H,24,25)
InChIKeyMYXMJBDVZPHORD-UHFFFAOYSA-N
MW467.56 g/mol
LogP2.62
Rot. Bonds6

About [4-fluoro-3-[4-hydroxy-4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl] methanesulfonate

[4-fluoro-3-[4-hydroxy-4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl] methanesulfonate (PubChem CID 126592240) has the molecular formula C22H30FN3O5S and a molecular weight of 467.56 g/mol. Its IUPAC name is [4-fluoro-3-[4-hydroxy-4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl] methanesulfonate.

Molecular Properties

Compound Name[4-fluoro-3-[4-hydroxy-4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl] methanesulfonate
PubChem CID126592240
Molecular FormulaC22H30FN3O5S
Molecular Weight467.56 g/mol
Exact Mass467.19
IUPAC Name[4-fluoro-3-[4-hydroxy-4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl] methanesulfonate
SMILESCC(CC(O)N1C2CC3(C)CC1CC(O)(C2)C3)c1c[nH]c2ncc(OS(C)(=O)=O)c(F)c12
InChIInChI=1S/C22H30FN3O5S/c1-12(15-9-24-20-18(15)19(23)16(10-25-20)31-32(3,29)30)4-17(27)26-13-5-21(2)6-14(26)8-22(28,7-13)11-21/h9-10,12-14,17,27-28H,4-8,11H2,1-3H3,(H,24,25)
InChIKeyMYXMJBDVZPHORD-UHFFFAOYSA-N
XLogP2.62
TPSA115.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-fluoro-3-[4-hydroxy-4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl] methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-[4-hydroxy-4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl] methanesulfonate?
The IUPAC name of [4-fluoro-3-[4-hydroxy-4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl] methanesulfonate (CID 126592240) is [4-fluoro-3-[4-hydroxy-4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl] methanesulfonate.
What is the SMILES notation for [4-fluoro-3-[4-hydroxy-4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl] methanesulfonate?
The canonical SMILES for [4-fluoro-3-[4-hydroxy-4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl] methanesulfonate is CC(CC(O)N1C2CC3(C)CC1CC(O)(C2)C3)c1c[nH]c2ncc(OS(C)(=O)=O)c(F)c12.
What is the InChIKey of [4-fluoro-3-[4-hydroxy-4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl] methanesulfonate?
The InChIKey is MYXMJBDVZPHORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O5S/c1-12(15-9-24-20-18(15)19(23)16(10-25-20)31-32(3,29)30)4-17(27)26-13-5-21(2)6-14(26)8-22(28,7-13)11-21/h9-10,12-14,17,27-28H,4-8,11H2,1-3H3,(H,24,25).
What are the key properties of [4-fluoro-3-[4-hydroxy-4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl] methanesulfonate?
[4-fluoro-3-[4-hydroxy-4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl] methanesulfonate has a molecular weight of 467.56 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-[4-hydroxy-4-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl] methanesulfonate is sourced from PubChem (CID 126592240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).