(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]butan-1-one

C22H20F3N3OS — CID 23645940

IUPAC(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]butan-1-one
SMILESN[C@@H](CC(=O)N1CCc2nc(-c3ccc(F)cc3)sc2C1)Cc1cc(F)ccc1F
InChIInChI=1S/C22H20F3N3OS/c23-15-3-1-13(2-4-15)22-27-19-7-8-28(12-20(19)30-22)21(29)11-17(26)10-14-9-16(24)5-6-18(14)25/h1-6,9,17H,7-8,10-12,26H2/t17-/m1/s1
InChIKeyLRGMUQFAJNIPGS-QGZVFWFLSA-N
MW431.48 g/mol
LogP4.07
Rot. Bonds5

About (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]butan-1-one

(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]butan-1-one (PubChem CID 23645940) has the molecular formula C22H20F3N3OS and a molecular weight of 431.48 g/mol. Its IUPAC name is (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]butan-1-one
PubChem CID23645940
Molecular FormulaC22H20F3N3OS
Molecular Weight431.48 g/mol
Exact Mass431.13
IUPAC Name(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]butan-1-one
SMILESN[C@@H](CC(=O)N1CCc2nc(-c3ccc(F)cc3)sc2C1)Cc1cc(F)ccc1F
InChIInChI=1S/C22H20F3N3OS/c23-15-3-1-13(2-4-15)22-27-19-7-8-28(12-20(19)30-22)21(29)11-17(26)10-14-9-16(24)5-6-18(14)25/h1-6,9,17H,7-8,10-12,26H2/t17-/m1/s1
InChIKeyLRGMUQFAJNIPGS-QGZVFWFLSA-N
XLogP4.07
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]butan-1-one?
The IUPAC name of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]butan-1-one (CID 23645940) is (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]butan-1-one.
What is the SMILES notation for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]butan-1-one?
The canonical SMILES for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]butan-1-one is N[C@@H](CC(=O)N1CCc2nc(-c3ccc(F)cc3)sc2C1)Cc1cc(F)ccc1F.
What is the InChIKey of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]butan-1-one?
The InChIKey is LRGMUQFAJNIPGS-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H20F3N3OS/c23-15-3-1-13(2-4-15)22-27-19-7-8-28(12-20(19)30-22)21(29)11-17(26)10-14-9-16(24)5-6-18(14)25/h1-6,9,17H,7-8,10-12,26H2/t17-/m1/s1.
What are the key properties of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]butan-1-one?
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]butan-1-one has a molecular weight of 431.48 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]butan-1-one is sourced from PubChem (CID 23645940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).