[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R,7R)-4,7-dimethyl-4-(1-methylpyrazol-4-yl)-5,7-dihydrothieno[2,3-c]pyridin-6-yl]methanone

C23H20F2N4O2S — CID 168933999

IUPAC[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R,7R)-4,7-dimethyl-4-(1-methylpyrazol-4-yl)-5,7-dihydrothieno[2,3-c]pyridin-6-yl]methanone
SMILESC[C@@H]1c2sccc2[C@@](C)(c2cnn(C)c2)CN1C(=O)c1cc(-c2ccc(F)cc2F)on1
InChIInChI=1S/C23H20F2N4O2S/c1-13-21-17(6-7-32-21)23(2,14-10-26-28(3)11-14)12-29(13)22(30)19-9-20(31-27-19)16-5-4-15(24)8-18(16)25/h4-11,13H,12H2,1-3H3/t13-,23-/m1/s1
InChIKeyIRIUFUNPOGWUMT-JCQPUDPBSA-N
MW454.50 g/mol
LogP4.94
Rot. Bonds3

About [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R,7R)-4,7-dimethyl-4-(1-methylpyrazol-4-yl)-5,7-dihydrothieno[2,3-c]pyridin-6-yl]methanone

[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R,7R)-4,7-dimethyl-4-(1-methylpyrazol-4-yl)-5,7-dihydrothieno[2,3-c]pyridin-6-yl]methanone (PubChem CID 168933999) 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)-4,7-dimethyl-4-(1-methylpyrazol-4-yl)-5,7-dihydrothieno[2,3-c]pyridin-6-yl]methanone.

Molecular Properties

Compound Name[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R,7R)-4,7-dimethyl-4-(1-methylpyrazol-4-yl)-5,7-dihydrothieno[2,3-c]pyridin-6-yl]methanone
PubChem CID168933999
Molecular FormulaC23H20F2N4O2S
Molecular Weight454.50 g/mol
Exact Mass454.13
IUPAC Name[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R,7R)-4,7-dimethyl-4-(1-methylpyrazol-4-yl)-5,7-dihydrothieno[2,3-c]pyridin-6-yl]methanone
SMILESC[C@@H]1c2sccc2[C@@](C)(c2cnn(C)c2)CN1C(=O)c1cc(-c2ccc(F)cc2F)on1
InChIInChI=1S/C23H20F2N4O2S/c1-13-21-17(6-7-32-21)23(2,14-10-26-28(3)11-14)12-29(13)22(30)19-9-20(31-27-19)16-5-4-15(24)8-18(16)25/h4-11,13H,12H2,1-3H3/t13-,23-/m1/s1
InChIKeyIRIUFUNPOGWUMT-JCQPUDPBSA-N
XLogP4.94
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R,7R)-4,7-dimethyl-4-(1-methylpyrazol-4-yl)-5,7-dihydrothieno[2,3-c]pyridin-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R,7R)-4,7-dimethyl-4-(1-methylpyrazol-4-yl)-5,7-dihydrothieno[2,3-c]pyridin-6-yl]methanone?
The IUPAC name of [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R,7R)-4,7-dimethyl-4-(1-methylpyrazol-4-yl)-5,7-dihydrothieno[2,3-c]pyridin-6-yl]methanone (CID 168933999) is [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R,7R)-4,7-dimethyl-4-(1-methylpyrazol-4-yl)-5,7-dihydrothieno[2,3-c]pyridin-6-yl]methanone.
What is the SMILES notation for [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R,7R)-4,7-dimethyl-4-(1-methylpyrazol-4-yl)-5,7-dihydrothieno[2,3-c]pyridin-6-yl]methanone?
The canonical SMILES for [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R,7R)-4,7-dimethyl-4-(1-methylpyrazol-4-yl)-5,7-dihydrothieno[2,3-c]pyridin-6-yl]methanone is C[C@@H]1c2sccc2[C@@](C)(c2cnn(C)c2)CN1C(=O)c1cc(-c2ccc(F)cc2F)on1.
What is the InChIKey of [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R,7R)-4,7-dimethyl-4-(1-methylpyrazol-4-yl)-5,7-dihydrothieno[2,3-c]pyridin-6-yl]methanone?
The InChIKey is IRIUFUNPOGWUMT-JCQPUDPBSA-N. The full InChI is InChI=1S/C23H20F2N4O2S/c1-13-21-17(6-7-32-21)23(2,14-10-26-28(3)11-14)12-29(13)22(30)19-9-20(31-27-19)16-5-4-15(24)8-18(16)25/h4-11,13H,12H2,1-3H3/t13-,23-/m1/s1.
What are the key properties of [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R,7R)-4,7-dimethyl-4-(1-methylpyrazol-4-yl)-5,7-dihydrothieno[2,3-c]pyridin-6-yl]methanone?
[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R,7R)-4,7-dimethyl-4-(1-methylpyrazol-4-yl)-5,7-dihydrothieno[2,3-c]pyridin-6-yl]methanone has a molecular weight of 454.50 g/mol, XLogP of 4.94, 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)-4,7-dimethyl-4-(1-methylpyrazol-4-yl)-5,7-dihydrothieno[2,3-c]pyridin-6-yl]methanone is sourced from PubChem (CID 168933999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).