1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-3-methylbutan-1-one

C19H23ClF3N3O2 — CID 134373848

IUPAC1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(C(F)(F)C(O)c2c(F)c(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C19H23ClF3N3O2/c1-10(2)7-14(27)26-5-3-12(4-6-26)19(22,23)18(28)15-16(21)13(20)8-11-9-24-25-17(11)15/h8-10,12,18,28H,3-7H2,1-2H3,(H,24,25)
InChIKeyCLUPXDRZHMZJDS-UHFFFAOYSA-N
MW417.86 g/mol
LogP4.31
Rot. Bonds5

About 1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-3-methylbutan-1-one

1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 134373848) has the molecular formula C19H23ClF3N3O2 and a molecular weight of 417.86 g/mol. Its IUPAC name is 1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-3-methylbutan-1-one
PubChem CID134373848
Molecular FormulaC19H23ClF3N3O2
Molecular Weight417.86 g/mol
Exact Mass417.14
IUPAC Name1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(C(F)(F)C(O)c2c(F)c(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C19H23ClF3N3O2/c1-10(2)7-14(27)26-5-3-12(4-6-26)19(22,23)18(28)15-16(21)13(20)8-11-9-24-25-17(11)15/h8-10,12,18,28H,3-7H2,1-2H3,(H,24,25)
InChIKeyCLUPXDRZHMZJDS-UHFFFAOYSA-N
XLogP4.31
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.86
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-3-methylbutan-1-one (CID 134373848) is 1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCC(C(F)(F)C(O)c2c(F)c(Cl)cc3cn[nH]c23)CC1.
What is the InChIKey of 1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is CLUPXDRZHMZJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF3N3O2/c1-10(2)7-14(27)26-5-3-12(4-6-26)19(22,23)18(28)15-16(21)13(20)8-11-9-24-25-17(11)15/h8-10,12,18,28H,3-7H2,1-2H3,(H,24,25).
What are the key properties of 1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-3-methylbutan-1-one?
1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 417.86 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 134373848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).