(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

C21H21F3N4O2 — CID 94079268

IUPAC(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
SMILESCc1nn(C)c2nc(O[C@@H](C)C(=O)N3CCCc4ccccc43)cc(C(F)(F)F)c12
InChIInChI=1S/C21H21F3N4O2/c1-12-18-15(21(22,23)24)11-17(25-19(18)27(3)26-12)30-13(2)20(29)28-10-6-8-14-7-4-5-9-16(14)28/h4-5,7,9,11,13H,6,8,10H2,1-3H3/t13-/m0/s1
InChIKeyBCLBJBANMIBKFQ-ZDUSSCGKSA-N
MW418.42 g/mol
LogP4.04
Rot. Bonds3

About (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

(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 (PubChem CID 94079268) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID94079268
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name(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
SMILESCc1nn(C)c2nc(O[C@@H](C)C(=O)N3CCCc4ccccc43)cc(C(F)(F)F)c12
InChIInChI=1S/C21H21F3N4O2/c1-12-18-15(21(22,23)24)11-17(25-19(18)27(3)26-12)30-13(2)20(29)28-10-6-8-14-7-4-5-9-16(14)28/h4-5,7,9,11,13H,6,8,10H2,1-3H3/t13-/m0/s1
InChIKeyBCLBJBANMIBKFQ-ZDUSSCGKSA-N
XLogP4.04
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 ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenoxypropan-1-one
CID 2904377
N-[(4-chlorophenyl)methyl]-2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypropanamide
CID 50791423
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46519413
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2-methylphenoxy)propan-1-one
CID 2976581
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2,4-dimethylphenoxy)propan-1-one
CID 132650377
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 4943207
(2R)-2-(4-bromophenoxy)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 7376112
(2S)-2-(4-bromophenoxy)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 7376111
N-[4-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]oxyphenyl]-N-methylmethanesulfonamide
CID 133261924

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nn(C)c2nc(O[C@@H](C)C(=O)N3CCCc4ccccc43)cc(C(F)(F)F)c12.
What is the InChIKey of (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?
The InChIKey is BCLBJBANMIBKFQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-12-18-15(21(22,23)24)11-17(25-19(18)27(3)26-12)30-13(2)20(29)28-10-6-8-14-7-4-5-9-16(14)28/h4-5,7,9,11,13H,6,8,10H2,1-3H3/t13-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 418.42 g/mol, XLogP of 4.04, 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-2H-quinolin-1-yl)-2-[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxypropan-1-one is sourced from PubChem (CID 94079268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).