1-[1-[(2,4-difluorophenyl)methyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C21H17F5N4O — CID 71533190

IUPAC1-[1-[(2,4-difluorophenyl)methyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3cccc(C(F)(F)F)n3)nn2Cc2ccc(F)cc2F)C1
InChIInChI=1S/C21H17F5N4O/c1-12(31)29-8-7-18-15(11-29)20(17-3-2-4-19(27-17)21(24,25)26)28-30(18)10-13-5-6-14(22)9-16(13)23/h2-6,9H,7-8,10-11H2,1H3
InChIKeyBBKRTBBEHVSCPL-UHFFFAOYSA-N
MW436.38 g/mol
LogP4.20
Rot. Bonds3

About 1-[1-[(2,4-difluorophenyl)methyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-[(2,4-difluorophenyl)methyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 71533190) has the molecular formula C21H17F5N4O and a molecular weight of 436.38 g/mol. Its IUPAC name is 1-[1-[(2,4-difluorophenyl)methyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(2,4-difluorophenyl)methyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID71533190
Molecular FormulaC21H17F5N4O
Molecular Weight436.38 g/mol
Exact Mass436.13
IUPAC Name1-[1-[(2,4-difluorophenyl)methyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3cccc(C(F)(F)F)n3)nn2Cc2ccc(F)cc2F)C1
InChIInChI=1S/C21H17F5N4O/c1-12(31)29-8-7-18-15(11-29)20(17-3-2-4-19(27-17)21(24,25)26)28-30(18)10-13-5-6-14(22)9-16(13)23/h2-6,9H,7-8,10-11H2,1H3
InChIKeyBBKRTBBEHVSCPL-UHFFFAOYSA-N
XLogP4.20
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,4-difluorophenyl)methyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-[(2,4-difluorophenyl)methyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 71533190) is 1-[1-[(2,4-difluorophenyl)methyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[1-[(2,4-difluorophenyl)methyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-[(2,4-difluorophenyl)methyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(-c3cccc(C(F)(F)F)n3)nn2Cc2ccc(F)cc2F)C1.
What is the InChIKey of 1-[1-[(2,4-difluorophenyl)methyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is BBKRTBBEHVSCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5N4O/c1-12(31)29-8-7-18-15(11-29)20(17-3-2-4-19(27-17)21(24,25)26)28-30(18)10-13-5-6-14(22)9-16(13)23/h2-6,9H,7-8,10-11H2,1H3.
What are the key properties of 1-[1-[(2,4-difluorophenyl)methyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[1-[(2,4-difluorophenyl)methyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 436.38 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,4-difluorophenyl)methyl]-3-[6-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 71533190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).