1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2-methyl-2-(1-methylsulfonylpiperidin-4-yl)propan-1-ol

C17H23ClFN3O3S — CID 134373865

IUPAC1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2-methyl-2-(1-methylsulfonylpiperidin-4-yl)propan-1-ol
SMILESCC(C)(C1CCN(S(C)(=O)=O)CC1)C(O)c1c(F)c(Cl)cc2cn[nH]c12
InChIInChI=1S/C17H23ClFN3O3S/c1-17(2,11-4-6-22(7-5-11)26(3,24)25)16(23)13-14(19)12(18)8-10-9-20-21-15(10)13/h8-9,11,16,23H,4-7H2,1-3H3,(H,20,21)
InChIKeyBNUKQTKIYZQWCS-UHFFFAOYSA-N
MW403.91 g/mol
LogP3.09
Rot. Bonds4

About 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2-methyl-2-(1-methylsulfonylpiperidin-4-yl)propan-1-ol

1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2-methyl-2-(1-methylsulfonylpiperidin-4-yl)propan-1-ol (PubChem CID 134373865) has the molecular formula C17H23ClFN3O3S and a molecular weight of 403.91 g/mol. Its IUPAC name is 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2-methyl-2-(1-methylsulfonylpiperidin-4-yl)propan-1-ol.

Molecular Properties

Compound Name1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2-methyl-2-(1-methylsulfonylpiperidin-4-yl)propan-1-ol
PubChem CID134373865
Molecular FormulaC17H23ClFN3O3S
Molecular Weight403.91 g/mol
Exact Mass403.11
IUPAC Name1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2-methyl-2-(1-methylsulfonylpiperidin-4-yl)propan-1-ol
SMILESCC(C)(C1CCN(S(C)(=O)=O)CC1)C(O)c1c(F)c(Cl)cc2cn[nH]c12
InChIInChI=1S/C17H23ClFN3O3S/c1-17(2,11-4-6-22(7-5-11)26(3,24)25)16(23)13-14(19)12(18)8-10-9-20-21-15(10)13/h8-9,11,16,23H,4-7H2,1-3H3,(H,20,21)
InChIKeyBNUKQTKIYZQWCS-UHFFFAOYSA-N
XLogP3.09
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2-methyl-2-(1-methylsulfonylpiperidin-4-yl)propan-1-ol?
The IUPAC name of 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2-methyl-2-(1-methylsulfonylpiperidin-4-yl)propan-1-ol (CID 134373865) is 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2-methyl-2-(1-methylsulfonylpiperidin-4-yl)propan-1-ol.
What is the SMILES notation for 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2-methyl-2-(1-methylsulfonylpiperidin-4-yl)propan-1-ol?
The canonical SMILES for 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2-methyl-2-(1-methylsulfonylpiperidin-4-yl)propan-1-ol is CC(C)(C1CCN(S(C)(=O)=O)CC1)C(O)c1c(F)c(Cl)cc2cn[nH]c12.
What is the InChIKey of 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2-methyl-2-(1-methylsulfonylpiperidin-4-yl)propan-1-ol?
The InChIKey is BNUKQTKIYZQWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFN3O3S/c1-17(2,11-4-6-22(7-5-11)26(3,24)25)16(23)13-14(19)12(18)8-10-9-20-21-15(10)13/h8-9,11,16,23H,4-7H2,1-3H3,(H,20,21).
What are the key properties of 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2-methyl-2-(1-methylsulfonylpiperidin-4-yl)propan-1-ol?
1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2-methyl-2-(1-methylsulfonylpiperidin-4-yl)propan-1-ol has a molecular weight of 403.91 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2-methyl-2-(1-methylsulfonylpiperidin-4-yl)propan-1-ol is sourced from PubChem (CID 134373865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).