4,6-difluoro-2,3-dihydro-1H-inden-2-ol;1-[3-[3-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

C24H22F5N3O3 — CID 144552471

IUPAC4,6-difluoro-2,3-dihydro-1H-inden-2-ol;1-[3-[3-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2[nH]nc(-c3cccc(OC(F)(F)F)c3)c2C1.OC1Cc2cc(F)cc(F)c2C1
InChIInChI=1S/C15H14F3N3O2.C9H8F2O/c1-9(22)21-6-5-13-12(8-21)14(20-19-13)10-3-2-4-11(7-10)23-15(16,17)18;10-6-1-5-2-7(12)4-8(5)9(11)3-6/h2-4,7H,5-6,8H2,1H3,(H,19,20);1,3,7,12H,2,4H2
InChIKeyQXJWKGFAJAUFKJ-UHFFFAOYSA-N
MW495.45 g/mol
LogP4.30
Rot. Bonds2

About 4,6-difluoro-2,3-dihydro-1H-inden-2-ol;1-[3-[3-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

4,6-difluoro-2,3-dihydro-1H-inden-2-ol;1-[3-[3-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 144552471) has the molecular formula C24H22F5N3O3 and a molecular weight of 495.45 g/mol. Its IUPAC name is 4,6-difluoro-2,3-dihydro-1H-inden-2-ol;1-[3-[3-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name4,6-difluoro-2,3-dihydro-1H-inden-2-ol;1-[3-[3-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID144552471
Molecular FormulaC24H22F5N3O3
Molecular Weight495.45 g/mol
Exact Mass495.16
IUPAC Name4,6-difluoro-2,3-dihydro-1H-inden-2-ol;1-[3-[3-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2[nH]nc(-c3cccc(OC(F)(F)F)c3)c2C1.OC1Cc2cc(F)cc(F)c2C1
InChIInChI=1S/C15H14F3N3O2.C9H8F2O/c1-9(22)21-6-5-13-12(8-21)14(20-19-13)10-3-2-4-11(7-10)23-15(16,17)18;10-6-1-5-2-7(12)4-8(5)9(11)3-6/h2-4,7H,5-6,8H2,1H3,(H,19,20);1,3,7,12H,2,4H2
InChIKeyQXJWKGFAJAUFKJ-UHFFFAOYSA-N
XLogP4.30
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4,6-difluoro-2,3-dihydro-1H-inden-2-ol;1-[3-[3-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-2,3-dihydro-1H-inden-2-ol;1-[3-[3-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 4,6-difluoro-2,3-dihydro-1H-inden-2-ol;1-[3-[3-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 144552471) is 4,6-difluoro-2,3-dihydro-1H-inden-2-ol;1-[3-[3-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 4,6-difluoro-2,3-dihydro-1H-inden-2-ol;1-[3-[3-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 4,6-difluoro-2,3-dihydro-1H-inden-2-ol;1-[3-[3-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2[nH]nc(-c3cccc(OC(F)(F)F)c3)c2C1.OC1Cc2cc(F)cc(F)c2C1.
What is the InChIKey of 4,6-difluoro-2,3-dihydro-1H-inden-2-ol;1-[3-[3-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is QXJWKGFAJAUFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O2.C9H8F2O/c1-9(22)21-6-5-13-12(8-21)14(20-19-13)10-3-2-4-11(7-10)23-15(16,17)18;10-6-1-5-2-7(12)4-8(5)9(11)3-6/h2-4,7H,5-6,8H2,1H3,(H,19,20);1,3,7,12H,2,4H2.
What are the key properties of 4,6-difluoro-2,3-dihydro-1H-inden-2-ol;1-[3-[3-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
4,6-difluoro-2,3-dihydro-1H-inden-2-ol;1-[3-[3-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 495.45 g/mol, XLogP of 4.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-2,3-dihydro-1H-inden-2-ol;1-[3-[3-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 144552471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).