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

C17H16F5N3O2 — CID 126527262

IUPAC(2R)-1-[(7R)-1-(2,4-difluorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
SMILESC[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)Cc2cnn(-c3ccc(F)cc3F)c21
InChIInChI=1S/C17H16F5N3O2/c1-9-7-24(15(26)16(2,27)17(20,21)22)8-10-6-23-25(14(9)10)13-4-3-11(18)5-12(13)19/h3-6,9,27H,7-8H2,1-2H3/t9-,16-/m1/s1
InChIKeyIMEWHQKUSGQHMR-JDNHERCYSA-N
MW389.32 g/mol
LogP2.91
Rot. Bonds2

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

(2R)-1-[(7R)-1-(2,4-difluorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (PubChem CID 126527262) has the molecular formula C17H16F5N3O2 and a molecular weight of 389.32 g/mol. Its IUPAC name is (2R)-1-[(7R)-1-(2,4-difluorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(7R)-1-(2,4-difluorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
PubChem CID126527262
Molecular FormulaC17H16F5N3O2
Molecular Weight389.32 g/mol
Exact Mass389.12
IUPAC Name(2R)-1-[(7R)-1-(2,4-difluorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
SMILESC[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)Cc2cnn(-c3ccc(F)cc3F)c21
InChIInChI=1S/C17H16F5N3O2/c1-9-7-24(15(26)16(2,27)17(20,21)22)8-10-6-23-25(14(9)10)13-4-3-11(18)5-12(13)19/h3-6,9,27H,7-8H2,1-2H3/t9-,16-/m1/s1
InChIKeyIMEWHQKUSGQHMR-JDNHERCYSA-N
XLogP2.91
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(7R)-1-(2,4-difluorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of (2R)-1-[(7R)-1-(2,4-difluorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one (CID 126527262) is (2R)-1-[(7R)-1-(2,4-difluorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for (2R)-1-[(7R)-1-(2,4-difluorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for (2R)-1-[(7R)-1-(2,4-difluorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one is C[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)Cc2cnn(-c3ccc(F)cc3F)c21.
What is the InChIKey of (2R)-1-[(7R)-1-(2,4-difluorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
The InChIKey is IMEWHQKUSGQHMR-JDNHERCYSA-N. The full InChI is InChI=1S/C17H16F5N3O2/c1-9-7-24(15(26)16(2,27)17(20,21)22)8-10-6-23-25(14(9)10)13-4-3-11(18)5-12(13)19/h3-6,9,27H,7-8H2,1-2H3/t9-,16-/m1/s1.
What are the key properties of (2R)-1-[(7R)-1-(2,4-difluorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one?
(2R)-1-[(7R)-1-(2,4-difluorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one has a molecular weight of 389.32 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(7R)-1-(2,4-difluorophenyl)-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 126527262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).