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

C22H18F2N4O2S — CID 168934002

IUPAC[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R)-7-methyl-4-(1-methylpyrazol-4-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methanone
SMILESCC1c2sccc2[C@@H](c2cnn(C)c2)CN1C(=O)c1cc(-c2ccc(F)cc2F)on1
InChIInChI=1S/C22H18F2N4O2S/c1-12-21-15(5-6-31-21)17(13-9-25-27(2)10-13)11-28(12)22(29)19-8-20(30-26-19)16-4-3-14(23)7-18(16)24/h3-10,12,17H,11H2,1-2H3/t12?,17-/m1/s1
InChIKeySOVJYFWZISTNOZ-RGUGMKFQSA-N
MW440.48 g/mol
LogP4.76
Rot. Bonds3

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

[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R)-7-methyl-4-(1-methylpyrazol-4-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methanone (PubChem CID 168934002) has the molecular formula C22H18F2N4O2S and a molecular weight of 440.48 g/mol. Its IUPAC name is [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R)-7-methyl-4-(1-methylpyrazol-4-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methanone.

Molecular Properties

Compound Name[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R)-7-methyl-4-(1-methylpyrazol-4-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methanone
PubChem CID168934002
Molecular FormulaC22H18F2N4O2S
Molecular Weight440.48 g/mol
Exact Mass440.11
IUPAC Name[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R)-7-methyl-4-(1-methylpyrazol-4-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methanone
SMILESCC1c2sccc2[C@@H](c2cnn(C)c2)CN1C(=O)c1cc(-c2ccc(F)cc2F)on1
InChIInChI=1S/C22H18F2N4O2S/c1-12-21-15(5-6-31-21)17(13-9-25-27(2)10-13)11-28(12)22(29)19-8-20(30-26-19)16-4-3-14(23)7-18(16)24/h3-10,12,17H,11H2,1-2H3/t12?,17-/m1/s1
InChIKeySOVJYFWZISTNOZ-RGUGMKFQSA-N
XLogP4.76
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R)-7-methyl-4-(1-methylpyrazol-4-yl)-5,7-dihydro-4H-thieno[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)-7-methyl-4-(1-methylpyrazol-4-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methanone?
The IUPAC name of [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R)-7-methyl-4-(1-methylpyrazol-4-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methanone (CID 168934002) is [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R)-7-methyl-4-(1-methylpyrazol-4-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methanone.
What is the SMILES notation for [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R)-7-methyl-4-(1-methylpyrazol-4-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methanone?
The canonical SMILES for [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R)-7-methyl-4-(1-methylpyrazol-4-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methanone is CC1c2sccc2[C@@H](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)-7-methyl-4-(1-methylpyrazol-4-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methanone?
The InChIKey is SOVJYFWZISTNOZ-RGUGMKFQSA-N. The full InChI is InChI=1S/C22H18F2N4O2S/c1-12-21-15(5-6-31-21)17(13-9-25-27(2)10-13)11-28(12)22(29)19-8-20(30-26-19)16-4-3-14(23)7-18(16)24/h3-10,12,17H,11H2,1-2H3/t12?,17-/m1/s1.
What are the key properties of [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R)-7-methyl-4-(1-methylpyrazol-4-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methanone?
[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-[(4R)-7-methyl-4-(1-methylpyrazol-4-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methanone has a molecular weight of 440.48 g/mol, XLogP of 4.76, 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)-7-methyl-4-(1-methylpyrazol-4-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]methanone is sourced from PubChem (CID 168934002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).