(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypropan-1-one

C21H21F3N4O2 — CID 94079386

IUPAC(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypropan-1-one
SMILESCc1nn(C)c2nc(O[C@@H](C)C(=O)N3CCc4ccccc4C3)cc(C(F)(F)F)c12
InChIInChI=1S/C21H21F3N4O2/c1-12-18-16(21(22,23)24)10-17(25-19(18)27(3)26-12)30-13(2)20(29)28-9-8-14-6-4-5-7-15(14)11-28/h4-7,10,13H,8-9,11H2,1-3H3/t13-/m0/s1
InChIKeyITISVUWTVJPYCX-ZDUSSCGKSA-N
MW418.42 g/mol
LogP3.65
Rot. Bonds3

About (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypropan-1-one

(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypropan-1-one (PubChem CID 94079386) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypropan-1-one
PubChem CID94079386
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypropan-1-one
SMILESCc1nn(C)c2nc(O[C@@H](C)C(=O)N3CCc4ccccc4C3)cc(C(F)(F)F)c12
InChIInChI=1S/C21H21F3N4O2/c1-12-18-16(21(22,23)24)10-17(25-19(18)27(3)26-12)30-13(2)20(29)28-9-8-14-6-4-5-7-15(14)11-28/h4-7,10,13H,8-9,11H2,1-3H3/t13-/m0/s1
InChIKeyITISVUWTVJPYCX-ZDUSSCGKSA-N
XLogP3.65
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypropan-1-one
CID 94079268
(2R)-N-cyclopropyl-2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypropanamide
CID 94079336
(2R)-N-(3,4-dimethylphenyl)-2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypropanamide
CID 94079337
N-[(4-chlorophenyl)methyl]-2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypropanamide
CID 50791423
(2R)-2-(1,3-dimethyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)oxy-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 94079192
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypropanamide
CID 94079313
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 40746157
2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 50791243
2-(3-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 4196050
2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-(2-phenylethyl)acetamide
CID 50791241
2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 50791157
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8657183

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypropan-1-one?
The IUPAC name of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypropan-1-one (CID 94079386) is (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypropan-1-one.
What is the SMILES notation for (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypropan-1-one?
The canonical SMILES for (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypropan-1-one is Cc1nn(C)c2nc(O[C@@H](C)C(=O)N3CCc4ccccc4C3)cc(C(F)(F)F)c12.
What is the InChIKey of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypropan-1-one?
The InChIKey is ITISVUWTVJPYCX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-12-18-16(21(22,23)24)10-17(25-19(18)27(3)26-12)30-13(2)20(29)28-9-8-14-6-4-5-7-15(14)11-28/h4-7,10,13H,8-9,11H2,1-3H3/t13-/m0/s1.
What are the key properties of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypropan-1-one?
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypropan-1-one has a molecular weight of 418.42 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypropan-1-one is sourced from PubChem (CID 94079386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).