(5-chloro-6-fluoro-1H-indazol-7-yl)-[1-(1-methylsulfonylpiperidin-4-yl)cyclopropyl]methanol

C17H21ClFN3O3S — CID 134410245

IUPAC(5-chloro-6-fluoro-1H-indazol-7-yl)-[1-(1-methylsulfonylpiperidin-4-yl)cyclopropyl]methanol
SMILESCS(=O)(=O)N1CCC(C2(C(O)c3c(F)c(Cl)cc4cn[nH]c34)CC2)CC1
InChIInChI=1S/C17H21ClFN3O3S/c1-26(24,25)22-6-2-11(3-7-22)17(4-5-17)16(23)13-14(19)12(18)8-10-9-20-21-15(10)13/h8-9,11,16,23H,2-7H2,1H3,(H,20,21)
InChIKeyYGXITLQVSVFCDA-UHFFFAOYSA-N
MW401.89 g/mol
LogP2.84
Rot. Bonds4

About (5-chloro-6-fluoro-1H-indazol-7-yl)-[1-(1-methylsulfonylpiperidin-4-yl)cyclopropyl]methanol

(5-chloro-6-fluoro-1H-indazol-7-yl)-[1-(1-methylsulfonylpiperidin-4-yl)cyclopropyl]methanol (PubChem CID 134410245) has the molecular formula C17H21ClFN3O3S and a molecular weight of 401.89 g/mol. Its IUPAC name is (5-chloro-6-fluoro-1H-indazol-7-yl)-[1-(1-methylsulfonylpiperidin-4-yl)cyclopropyl]methanol.

Molecular Properties

Compound Name(5-chloro-6-fluoro-1H-indazol-7-yl)-[1-(1-methylsulfonylpiperidin-4-yl)cyclopropyl]methanol
PubChem CID134410245
Molecular FormulaC17H21ClFN3O3S
Molecular Weight401.89 g/mol
Exact Mass401.10
IUPAC Name(5-chloro-6-fluoro-1H-indazol-7-yl)-[1-(1-methylsulfonylpiperidin-4-yl)cyclopropyl]methanol
SMILESCS(=O)(=O)N1CCC(C2(C(O)c3c(F)c(Cl)cc4cn[nH]c34)CC2)CC1
InChIInChI=1S/C17H21ClFN3O3S/c1-26(24,25)22-6-2-11(3-7-22)17(4-5-17)16(23)13-14(19)12(18)8-10-9-20-21-15(10)13/h8-9,11,16,23H,2-7H2,1H3,(H,20,21)
InChIKeyYGXITLQVSVFCDA-UHFFFAOYSA-N
XLogP2.84
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-6-fluoro-1H-indazol-7-yl)-[1-(1-methylsulfonylpiperidin-4-yl)cyclopropyl]methanol?
The IUPAC name of (5-chloro-6-fluoro-1H-indazol-7-yl)-[1-(1-methylsulfonylpiperidin-4-yl)cyclopropyl]methanol (CID 134410245) is (5-chloro-6-fluoro-1H-indazol-7-yl)-[1-(1-methylsulfonylpiperidin-4-yl)cyclopropyl]methanol.
What is the SMILES notation for (5-chloro-6-fluoro-1H-indazol-7-yl)-[1-(1-methylsulfonylpiperidin-4-yl)cyclopropyl]methanol?
The canonical SMILES for (5-chloro-6-fluoro-1H-indazol-7-yl)-[1-(1-methylsulfonylpiperidin-4-yl)cyclopropyl]methanol is CS(=O)(=O)N1CCC(C2(C(O)c3c(F)c(Cl)cc4cn[nH]c34)CC2)CC1.
What is the InChIKey of (5-chloro-6-fluoro-1H-indazol-7-yl)-[1-(1-methylsulfonylpiperidin-4-yl)cyclopropyl]methanol?
The InChIKey is YGXITLQVSVFCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN3O3S/c1-26(24,25)22-6-2-11(3-7-22)17(4-5-17)16(23)13-14(19)12(18)8-10-9-20-21-15(10)13/h8-9,11,16,23H,2-7H2,1H3,(H,20,21).
What are the key properties of (5-chloro-6-fluoro-1H-indazol-7-yl)-[1-(1-methylsulfonylpiperidin-4-yl)cyclopropyl]methanol?
(5-chloro-6-fluoro-1H-indazol-7-yl)-[1-(1-methylsulfonylpiperidin-4-yl)cyclopropyl]methanol has a molecular weight of 401.89 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-6-fluoro-1H-indazol-7-yl)-[1-(1-methylsulfonylpiperidin-4-yl)cyclopropyl]methanol is sourced from PubChem (CID 134410245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).