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

C19H21ClF3N3O2 — CID 134373416

IUPAC1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-cyclopropylethanone
SMILESO=C(CC1CC1)N1CCC(C(F)(F)C(O)c2c(F)c(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C19H21ClF3N3O2/c20-13-8-11-9-24-25-17(11)15(16(13)21)18(28)19(22,23)12-3-5-26(6-4-12)14(27)7-10-1-2-10/h8-10,12,18,28H,1-7H2,(H,24,25)
InChIKeyNQEYABUKKABAGS-UHFFFAOYSA-N
MW415.84 g/mol
LogP4.06
Rot. Bonds5

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

1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-cyclopropylethanone (PubChem CID 134373416) has the molecular formula C19H21ClF3N3O2 and a molecular weight of 415.84 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]-2-cyclopropylethanone.

Molecular Properties

Compound Name1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-cyclopropylethanone
PubChem CID134373416
Molecular FormulaC19H21ClF3N3O2
Molecular Weight415.84 g/mol
Exact Mass415.13
IUPAC Name1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-cyclopropylethanone
SMILESO=C(CC1CC1)N1CCC(C(F)(F)C(O)c2c(F)c(Cl)cc3cn[nH]c23)CC1
InChIInChI=1S/C19H21ClF3N3O2/c20-13-8-11-9-24-25-17(11)15(16(13)21)18(28)19(22,23)12-3-5-26(6-4-12)14(27)7-10-1-2-10/h8-10,12,18,28H,1-7H2,(H,24,25)
InChIKeyNQEYABUKKABAGS-UHFFFAOYSA-N
XLogP4.06
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.84
LogP ≤ 54.06
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]-2-cyclopropylethanone?
The IUPAC name of 1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-cyclopropylethanone (CID 134373416) is 1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-cyclopropylethanone.
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]-2-cyclopropylethanone?
The canonical SMILES for 1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-cyclopropylethanone is O=C(CC1CC1)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]-2-cyclopropylethanone?
The InChIKey is NQEYABUKKABAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N3O2/c20-13-8-11-9-24-25-17(11)15(16(13)21)18(28)19(22,23)12-3-5-26(6-4-12)14(27)7-10-1-2-10/h8-10,12,18,28H,1-7H2,(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]-2-cyclopropylethanone?
1-[4-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]piperidin-1-yl]-2-cyclopropylethanone has a molecular weight of 415.84 g/mol, XLogP of 4.06, 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]-2-cyclopropylethanone is sourced from PubChem (CID 134373416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).