1-[1-[(1S,2S)-4,6-difluoro-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C25H21F6N3O2 — CID 71533096

IUPAC1-[1-[(1S,2S)-4,6-difluoro-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3ccc(F)c(C(F)(F)F)c3)nn2[C@H]2c3cc(F)cc(F)c3C[C@]2(C)O)C1
InChIInChI=1S/C25H21F6N3O2/c1-12(35)33-6-5-21-17(11-33)22(13-3-4-19(27)18(7-13)25(29,30)31)32-34(21)23-15-8-14(26)9-20(28)16(15)10-24(23,2)36/h3-4,7-9,23,36H,5-6,10-11H2,1-2H3/t23-,24-/m0/s1
InChIKeyHGIJONIOXFJZEL-ZEQRLZLVSA-N
MW509.45 g/mol
LogP4.79
Rot. Bonds2

About 1-[1-[(1S,2S)-4,6-difluoro-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-[(1S,2S)-4,6-difluoro-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 71533096) has the molecular formula C25H21F6N3O2 and a molecular weight of 509.45 g/mol. Its IUPAC name is 1-[1-[(1S,2S)-4,6-difluoro-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(1S,2S)-4,6-difluoro-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID71533096
Molecular FormulaC25H21F6N3O2
Molecular Weight509.45 g/mol
Exact Mass509.15
IUPAC Name1-[1-[(1S,2S)-4,6-difluoro-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3ccc(F)c(C(F)(F)F)c3)nn2[C@H]2c3cc(F)cc(F)c3C[C@]2(C)O)C1
InChIInChI=1S/C25H21F6N3O2/c1-12(35)33-6-5-21-17(11-33)22(13-3-4-19(27)18(7-13)25(29,30)31)32-34(21)23-15-8-14(26)9-20(28)16(15)10-24(23,2)36/h3-4,7-9,23,36H,5-6,10-11H2,1-2H3/t23-,24-/m0/s1
InChIKeyHGIJONIOXFJZEL-ZEQRLZLVSA-N
XLogP4.79
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.45
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[1-[(1S,2S)-4,6-difluoro-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1S,2S)-4,6-difluoro-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-[(1S,2S)-4,6-difluoro-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 71533096) is 1-[1-[(1S,2S)-4,6-difluoro-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[1-[(1S,2S)-4,6-difluoro-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-[(1S,2S)-4,6-difluoro-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(-c3ccc(F)c(C(F)(F)F)c3)nn2[C@H]2c3cc(F)cc(F)c3C[C@]2(C)O)C1.
What is the InChIKey of 1-[1-[(1S,2S)-4,6-difluoro-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is HGIJONIOXFJZEL-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H21F6N3O2/c1-12(35)33-6-5-21-17(11-33)22(13-3-4-19(27)18(7-13)25(29,30)31)32-34(21)23-15-8-14(26)9-20(28)16(15)10-24(23,2)36/h3-4,7-9,23,36H,5-6,10-11H2,1-2H3/t23-,24-/m0/s1.
What are the key properties of 1-[1-[(1S,2S)-4,6-difluoro-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[1-[(1S,2S)-4,6-difluoro-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 509.45 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1S,2S)-4,6-difluoro-2-hydroxy-2-methyl-1,3-dihydroinden-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 71533096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).