1-[(1S,5R)-8-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-3-azabicyclo[3.2.1]octan-3-yl]ethanone

C18H19ClF3N3O2 — CID 134373241

IUPAC1-[(1S,5R)-8-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-3-azabicyclo[3.2.1]octan-3-yl]ethanone
SMILESCC(=O)N1C[C@H]2CC[C@@H](C1)C2C(F)(F)C(O)c1c(F)c(Cl)cc2cn[nH]c12
InChIInChI=1S/C18H19ClF3N3O2/c1-8(26)25-6-9-2-3-10(7-25)14(9)18(21,22)17(27)13-15(20)12(19)4-11-5-23-24-16(11)13/h4-5,9-10,14,17,27H,2-3,6-7H2,1H3,(H,23,24)/t9-,10+,14?,17?
InChIKeyRWKTZRCDUBUCBQ-NGSHIXKFSA-N
MW401.82 g/mol
LogP3.53
Rot. Bonds3

About 1-[(1S,5R)-8-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-3-azabicyclo[3.2.1]octan-3-yl]ethanone

1-[(1S,5R)-8-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-3-azabicyclo[3.2.1]octan-3-yl]ethanone (PubChem CID 134373241) has the molecular formula C18H19ClF3N3O2 and a molecular weight of 401.82 g/mol. Its IUPAC name is 1-[(1S,5R)-8-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-3-azabicyclo[3.2.1]octan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,5R)-8-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-3-azabicyclo[3.2.1]octan-3-yl]ethanone
PubChem CID134373241
Molecular FormulaC18H19ClF3N3O2
Molecular Weight401.82 g/mol
Exact Mass401.11
IUPAC Name1-[(1S,5R)-8-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-3-azabicyclo[3.2.1]octan-3-yl]ethanone
SMILESCC(=O)N1C[C@H]2CC[C@@H](C1)C2C(F)(F)C(O)c1c(F)c(Cl)cc2cn[nH]c12
InChIInChI=1S/C18H19ClF3N3O2/c1-8(26)25-6-9-2-3-10(7-25)14(9)18(21,22)17(27)13-15(20)12(19)4-11-5-23-24-16(11)13/h4-5,9-10,14,17,27H,2-3,6-7H2,1H3,(H,23,24)/t9-,10+,14?,17?
InChIKeyRWKTZRCDUBUCBQ-NGSHIXKFSA-N
XLogP3.53
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.82
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-8-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-3-azabicyclo[3.2.1]octan-3-yl]ethanone?
The IUPAC name of 1-[(1S,5R)-8-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-3-azabicyclo[3.2.1]octan-3-yl]ethanone (CID 134373241) is 1-[(1S,5R)-8-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-3-azabicyclo[3.2.1]octan-3-yl]ethanone.
What is the SMILES notation for 1-[(1S,5R)-8-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-3-azabicyclo[3.2.1]octan-3-yl]ethanone?
The canonical SMILES for 1-[(1S,5R)-8-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-3-azabicyclo[3.2.1]octan-3-yl]ethanone is CC(=O)N1C[C@H]2CC[C@@H](C1)C2C(F)(F)C(O)c1c(F)c(Cl)cc2cn[nH]c12.
What is the InChIKey of 1-[(1S,5R)-8-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-3-azabicyclo[3.2.1]octan-3-yl]ethanone?
The InChIKey is RWKTZRCDUBUCBQ-NGSHIXKFSA-N. The full InChI is InChI=1S/C18H19ClF3N3O2/c1-8(26)25-6-9-2-3-10(7-25)14(9)18(21,22)17(27)13-15(20)12(19)4-11-5-23-24-16(11)13/h4-5,9-10,14,17,27H,2-3,6-7H2,1H3,(H,23,24)/t9-,10+,14?,17?.
What are the key properties of 1-[(1S,5R)-8-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-3-azabicyclo[3.2.1]octan-3-yl]ethanone?
1-[(1S,5R)-8-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-3-azabicyclo[3.2.1]octan-3-yl]ethanone has a molecular weight of 401.82 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-8-[2-(5-chloro-6-fluoro-1H-indazol-7-yl)-1,1-difluoro-2-hydroxyethyl]-3-azabicyclo[3.2.1]octan-3-yl]ethanone is sourced from PubChem (CID 134373241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).