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

C16H17F4N5O3 — CID 126527232

IUPAC(2R)-3,3,3-trifluoro-1-[(7S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCOc1ncc(F)c(-n2ncc3c2[C@@H](C)CN(C(=O)[C@@](C)(O)C(F)(F)F)C3)n1
InChIInChI=1S/C16H17F4N5O3/c1-8-6-24(13(26)15(2,27)16(18,19)20)7-9-4-22-25(11(8)9)12-10(17)5-21-14(23-12)28-3/h4-5,8,27H,6-7H2,1-3H3/t8-,15+/m0/s1
InChIKeyWEZLZAMTQYFZDH-VXJOIVPMSA-N
MW403.34 g/mol
LogP1.57
Rot. Bonds3

About (2R)-3,3,3-trifluoro-1-[(7S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)-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-(5-fluoro-2-methoxypyrimidin-4-yl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 126527232) has the molecular formula C16H17F4N5O3 and a molecular weight of 403.34 g/mol. Its IUPAC name is (2R)-3,3,3-trifluoro-1-[(7S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)-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-(5-fluoro-2-methoxypyrimidin-4-yl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-hydroxy-2-methylpropan-1-one
PubChem CID126527232
Molecular FormulaC16H17F4N5O3
Molecular Weight403.34 g/mol
Exact Mass403.13
IUPAC Name(2R)-3,3,3-trifluoro-1-[(7S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCOc1ncc(F)c(-n2ncc3c2[C@@H](C)CN(C(=O)[C@@](C)(O)C(F)(F)F)C3)n1
InChIInChI=1S/C16H17F4N5O3/c1-8-6-24(13(26)15(2,27)16(18,19)20)7-9-4-22-25(11(8)9)12-10(17)5-21-14(23-12)28-3/h4-5,8,27H,6-7H2,1-3H3/t8-,15+/m0/s1
InChIKeyWEZLZAMTQYFZDH-VXJOIVPMSA-N
XLogP1.57
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3,3,3-trifluoro-1-[(7S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)-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-(5-fluoro-2-methoxypyrimidin-4-yl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-hydroxy-2-methylpropan-1-one (CID 126527232) is (2R)-3,3,3-trifluoro-1-[(7S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)-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-(5-fluoro-2-methoxypyrimidin-4-yl)-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-(5-fluoro-2-methoxypyrimidin-4-yl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-hydroxy-2-methylpropan-1-one is COc1ncc(F)c(-n2ncc3c2[C@@H](C)CN(C(=O)[C@@](C)(O)C(F)(F)F)C3)n1.
What is the InChIKey of (2R)-3,3,3-trifluoro-1-[(7S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is WEZLZAMTQYFZDH-VXJOIVPMSA-N. The full InChI is InChI=1S/C16H17F4N5O3/c1-8-6-24(13(26)15(2,27)16(18,19)20)7-9-4-22-25(11(8)9)12-10(17)5-21-14(23-12)28-3/h4-5,8,27H,6-7H2,1-3H3/t8-,15+/m0/s1.
What are the key properties of (2R)-3,3,3-trifluoro-1-[(7S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)-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-(5-fluoro-2-methoxypyrimidin-4-yl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 403.34 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3,3-trifluoro-1-[(7S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 126527232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).