[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R,7R)-7-(1,5-dimethylpyrazol-4-yl)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone

C23H20F2N4O2S — CID 178047239

IUPAC[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R,7R)-7-(1,5-dimethylpyrazol-4-yl)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
SMILESCc1c([C@@H]2CN(C(=O)c3cc(-c4ccc(F)cc4F)on3)[C@H](C)c3ccsc32)cnn1C
InChIInChI=1S/C23H20F2N4O2S/c1-12-17(10-26-28(12)3)18-11-29(13(2)15-6-7-32-22(15)18)23(30)20-9-21(31-27-20)16-5-4-14(24)8-19(16)25/h4-10,13,18H,11H2,1-3H3/t13-,18+/m1/s1
InChIKeyHHUYPFRECWBMPD-ACJLOTCBSA-N
MW454.50 g/mol
LogP5.07
Rot. Bonds3

About [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R,7R)-7-(1,5-dimethylpyrazol-4-yl)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone

[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R,7R)-7-(1,5-dimethylpyrazol-4-yl)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone (PubChem CID 178047239) has the molecular formula C23H20F2N4O2S and a molecular weight of 454.50 g/mol. Its IUPAC name is [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R,7R)-7-(1,5-dimethylpyrazol-4-yl)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R,7R)-7-(1,5-dimethylpyrazol-4-yl)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
PubChem CID178047239
Molecular FormulaC23H20F2N4O2S
Molecular Weight454.50 g/mol
Exact Mass454.13
IUPAC Name[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R,7R)-7-(1,5-dimethylpyrazol-4-yl)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
SMILESCc1c([C@@H]2CN(C(=O)c3cc(-c4ccc(F)cc4F)on3)[C@H](C)c3ccsc32)cnn1C
InChIInChI=1S/C23H20F2N4O2S/c1-12-17(10-26-28(12)3)18-11-29(13(2)15-6-7-32-22(15)18)23(30)20-9-21(31-27-20)16-5-4-14(24)8-19(16)25/h4-10,13,18H,11H2,1-3H3/t13-,18+/m1/s1
InChIKeyHHUYPFRECWBMPD-ACJLOTCBSA-N
XLogP5.07
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R,7R)-7-(1,5-dimethylpyrazol-4-yl)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone with MolForge

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Related Compounds

[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
[5-(2,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]-[4-(1,5-dimethylpyrazol-4-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methanone
CID 168934023
[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
5-(2,4-difluorophenyl)-N-[2-(1,5-dimethylpyrazol-4-yl)ethenyl]-1,2-oxazole-3-carboxamide
CID 178030702
(2,4-dimethylpiperazin-1-yl)-[5-(2-fluoro-4-methoxyphenyl)-1,2-oxazol-3-yl]methanone
CID 71877149
[4-(5-chloro-1-methylpyrazol-4-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(2,4-difluorophenyl)triazol-4-yl]methanone
CID 171489190
[1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]-[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 177169460
(3S,4S)-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 134209960
5-(2,4-difluorophenyl)-3-methyl-1,2-oxazole
CID 116868938
5-[2-(dimethylamino)-4-fluorophenyl]-1,2-oxazole-3-carboxylic acid
CID 115111231
[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
N-[2-(4-cyclopropyl-1,3-thiazol-2-yl)-2-(5-methoxy-1-methylpyrazol-4-yl)propyl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 178118267

Frequently Asked Questions

What is the IUPAC name of [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R,7R)-7-(1,5-dimethylpyrazol-4-yl)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
The IUPAC name of [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R,7R)-7-(1,5-dimethylpyrazol-4-yl)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone (CID 178047239) is [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R,7R)-7-(1,5-dimethylpyrazol-4-yl)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone.
What is the SMILES notation for [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R,7R)-7-(1,5-dimethylpyrazol-4-yl)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
The canonical SMILES for [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R,7R)-7-(1,5-dimethylpyrazol-4-yl)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone is Cc1c([C@@H]2CN(C(=O)c3cc(-c4ccc(F)cc4F)on3)[C@H](C)c3ccsc32)cnn1C.
What is the InChIKey of [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R,7R)-7-(1,5-dimethylpyrazol-4-yl)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
The InChIKey is HHUYPFRECWBMPD-ACJLOTCBSA-N. The full InChI is InChI=1S/C23H20F2N4O2S/c1-12-17(10-26-28(12)3)18-11-29(13(2)15-6-7-32-22(15)18)23(30)20-9-21(31-27-20)16-5-4-14(24)8-19(16)25/h4-10,13,18H,11H2,1-3H3/t13-,18+/m1/s1.
What are the key properties of [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R,7R)-7-(1,5-dimethylpyrazol-4-yl)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R,7R)-7-(1,5-dimethylpyrazol-4-yl)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone has a molecular weight of 454.50 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R,7R)-7-(1,5-dimethylpyrazol-4-yl)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone is sourced from PubChem (CID 178047239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).