(2R)-3,3,3-trifluoro-1-[(7S)-1-(3-fluoro-2-pyridinyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-hydroxy-2-methylpropan-1-one

C16H16F4N4O2 — CID 126527128

IUPAC(2R)-3,3,3-trifluoro-1-[(7S)-1-(3-fluoro-2-pyridinyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-hydroxy-2-methylpropan-1-one
SMILESC[C@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)Cc2cnn(-c3ncccc3F)c21
InChIInChI=1S/C16H16F4N4O2/c1-9-7-23(14(25)15(2,26)16(18,19)20)8-10-6-22-24(12(9)10)13-11(17)4-3-5-21-13/h3-6,9,26H,7-8H2,1-2H3/t9-,15+/m0/s1
InChIKeyJUDVEVBMXUXVQI-BJOHPYRUSA-N
MW372.32 g/mol
LogP2.17
Rot. Bonds2

About (2R)-3,3,3-trifluoro-1-[(7S)-1-(3-fluoro-2-pyridinyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-hydroxy-2-methylpropan-1-one

(2R)-3,3,3-trifluoro-1-[(7S)-1-(3-fluoro-2-pyridinyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 126527128) has the molecular formula C16H16F4N4O2 and a molecular weight of 372.32 g/mol. Its IUPAC name is (2R)-3,3,3-trifluoro-1-[(7S)-1-(3-fluoro-2-pyridinyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name(2R)-3,3,3-trifluoro-1-[(7S)-1-(3-fluoro-2-pyridinyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-hydroxy-2-methylpropan-1-one
PubChem CID126527128
Molecular FormulaC16H16F4N4O2
Molecular Weight372.32 g/mol
Exact Mass372.12
IUPAC Name(2R)-3,3,3-trifluoro-1-[(7S)-1-(3-fluoro-2-pyridinyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-hydroxy-2-methylpropan-1-one
SMILESC[C@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)Cc2cnn(-c3ncccc3F)c21
InChIInChI=1S/C16H16F4N4O2/c1-9-7-23(14(25)15(2,26)16(18,19)20)8-10-6-22-24(12(9)10)13-11(17)4-3-5-21-13/h3-6,9,26H,7-8H2,1-2H3/t9-,15+/m0/s1
InChIKeyJUDVEVBMXUXVQI-BJOHPYRUSA-N
XLogP2.17
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3,3,3-trifluoro-1-[(7S)-1-(3-fluoro-2-pyridinyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of (2R)-3,3,3-trifluoro-1-[(7S)-1-(3-fluoro-2-pyridinyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-hydroxy-2-methylpropan-1-one (CID 126527128) is (2R)-3,3,3-trifluoro-1-[(7S)-1-(3-fluoro-2-pyridinyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for (2R)-3,3,3-trifluoro-1-[(7S)-1-(3-fluoro-2-pyridinyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for (2R)-3,3,3-trifluoro-1-[(7S)-1-(3-fluoro-2-pyridinyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-hydroxy-2-methylpropan-1-one is C[C@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)Cc2cnn(-c3ncccc3F)c21.
What is the InChIKey of (2R)-3,3,3-trifluoro-1-[(7S)-1-(3-fluoro-2-pyridinyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is JUDVEVBMXUXVQI-BJOHPYRUSA-N. The full InChI is InChI=1S/C16H16F4N4O2/c1-9-7-23(14(25)15(2,26)16(18,19)20)8-10-6-22-24(12(9)10)13-11(17)4-3-5-21-13/h3-6,9,26H,7-8H2,1-2H3/t9-,15+/m0/s1.
What are the key properties of (2R)-3,3,3-trifluoro-1-[(7S)-1-(3-fluoro-2-pyridinyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-hydroxy-2-methylpropan-1-one?
(2R)-3,3,3-trifluoro-1-[(7S)-1-(3-fluoro-2-pyridinyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 372.32 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3,3-trifluoro-1-[(7S)-1-(3-fluoro-2-pyridinyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 126527128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).