[5-(2,6-difluoro-3-pyridinyl)-1,2-oxazol-3-yl]-[4-methyl-4-(1-methylpyrazol-4-yl)-1,3-dihydroisoquinolin-2-yl]methanone

C23H19F2N5O2 — CID 171620967

IUPAC[5-(2,6-difluoro-3-pyridinyl)-1,2-oxazol-3-yl]-[4-methyl-4-(1-methylpyrazol-4-yl)-1,3-dihydroisoquinolin-2-yl]methanone
SMILESCn1cc(C2(C)CN(C(=O)c3cc(-c4ccc(F)nc4F)on3)Cc3ccccc32)cn1
InChIInChI=1S/C23H19F2N5O2/c1-23(15-10-26-29(2)12-15)13-30(11-14-5-3-4-6-17(14)23)22(31)18-9-19(32-28-18)16-7-8-20(24)27-21(16)25/h3-10,12H,11,13H2,1-2H3
InChIKeyGESAGVMOQBSZPV-UHFFFAOYSA-N
MW435.43 g/mol
LogP3.71
Rot. Bonds3

About [5-(2,6-difluoro-3-pyridinyl)-1,2-oxazol-3-yl]-[4-methyl-4-(1-methylpyrazol-4-yl)-1,3-dihydroisoquinolin-2-yl]methanone

[5-(2,6-difluoro-3-pyridinyl)-1,2-oxazol-3-yl]-[4-methyl-4-(1-methylpyrazol-4-yl)-1,3-dihydroisoquinolin-2-yl]methanone (PubChem CID 171620967) has the molecular formula C23H19F2N5O2 and a molecular weight of 435.43 g/mol. Its IUPAC name is [5-(2,6-difluoro-3-pyridinyl)-1,2-oxazol-3-yl]-[4-methyl-4-(1-methylpyrazol-4-yl)-1,3-dihydroisoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[5-(2,6-difluoro-3-pyridinyl)-1,2-oxazol-3-yl]-[4-methyl-4-(1-methylpyrazol-4-yl)-1,3-dihydroisoquinolin-2-yl]methanone
PubChem CID171620967
Molecular FormulaC23H19F2N5O2
Molecular Weight435.43 g/mol
Exact Mass435.15
IUPAC Name[5-(2,6-difluoro-3-pyridinyl)-1,2-oxazol-3-yl]-[4-methyl-4-(1-methylpyrazol-4-yl)-1,3-dihydroisoquinolin-2-yl]methanone
SMILESCn1cc(C2(C)CN(C(=O)c3cc(-c4ccc(F)nc4F)on3)Cc3ccccc32)cn1
InChIInChI=1S/C23H19F2N5O2/c1-23(15-10-26-29(2)12-15)13-30(11-14-5-3-4-6-17(14)23)22(31)18-9-19(32-28-18)16-7-8-20(24)27-21(16)25/h3-10,12H,11,13H2,1-2H3
InChIKeyGESAGVMOQBSZPV-UHFFFAOYSA-N
XLogP3.71
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [5-(2,6-difluoro-3-pyridinyl)-1,2-oxazol-3-yl]-[4-methyl-4-(1-methylpyrazol-4-yl)-1,3-dihydroisoquinolin-2-yl]methanone with MolForge

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Related Compounds

[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R)-4-methyl-4-(1-methylpyrazol-4-yl)-1,3-dihydroisoquinolin-2-yl]methanone
CID 166151546
[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methyl-1,3-dihydroisoquinolin-2-yl]methanone
CID 171648502
[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-3-yl]-(3-methyl-3-phenylpiperidin-1-yl)methanone
CID 72841576
[4-(5-chloro-1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methanone
CID 171648826
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
CID 121198515
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone
CID 171620961
1-[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256257
[5-(6-methoxy-3-pyridinyl)-1,2-oxazol-3-yl]-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 171620958
[5-(2-chlorophenyl)-1,2-oxazol-3-yl]-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 48689999
[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 75403236
[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-3-yl]-[3-(2-fluoro-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 110215183
[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[7-(1,5-dimethylpyrazol-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 168934065

Frequently Asked Questions

What is the IUPAC name of [5-(2,6-difluoro-3-pyridinyl)-1,2-oxazol-3-yl]-[4-methyl-4-(1-methylpyrazol-4-yl)-1,3-dihydroisoquinolin-2-yl]methanone?
The IUPAC name of [5-(2,6-difluoro-3-pyridinyl)-1,2-oxazol-3-yl]-[4-methyl-4-(1-methylpyrazol-4-yl)-1,3-dihydroisoquinolin-2-yl]methanone (CID 171620967) is [5-(2,6-difluoro-3-pyridinyl)-1,2-oxazol-3-yl]-[4-methyl-4-(1-methylpyrazol-4-yl)-1,3-dihydroisoquinolin-2-yl]methanone.
What is the SMILES notation for [5-(2,6-difluoro-3-pyridinyl)-1,2-oxazol-3-yl]-[4-methyl-4-(1-methylpyrazol-4-yl)-1,3-dihydroisoquinolin-2-yl]methanone?
The canonical SMILES for [5-(2,6-difluoro-3-pyridinyl)-1,2-oxazol-3-yl]-[4-methyl-4-(1-methylpyrazol-4-yl)-1,3-dihydroisoquinolin-2-yl]methanone is Cn1cc(C2(C)CN(C(=O)c3cc(-c4ccc(F)nc4F)on3)Cc3ccccc32)cn1.
What is the InChIKey of [5-(2,6-difluoro-3-pyridinyl)-1,2-oxazol-3-yl]-[4-methyl-4-(1-methylpyrazol-4-yl)-1,3-dihydroisoquinolin-2-yl]methanone?
The InChIKey is GESAGVMOQBSZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O2/c1-23(15-10-26-29(2)12-15)13-30(11-14-5-3-4-6-17(14)23)22(31)18-9-19(32-28-18)16-7-8-20(24)27-21(16)25/h3-10,12H,11,13H2,1-2H3.
What are the key properties of [5-(2,6-difluoro-3-pyridinyl)-1,2-oxazol-3-yl]-[4-methyl-4-(1-methylpyrazol-4-yl)-1,3-dihydroisoquinolin-2-yl]methanone?
[5-(2,6-difluoro-3-pyridinyl)-1,2-oxazol-3-yl]-[4-methyl-4-(1-methylpyrazol-4-yl)-1,3-dihydroisoquinolin-2-yl]methanone has a molecular weight of 435.43 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,6-difluoro-3-pyridinyl)-1,2-oxazol-3-yl]-[4-methyl-4-(1-methylpyrazol-4-yl)-1,3-dihydroisoquinolin-2-yl]methanone is sourced from PubChem (CID 171620967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).