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

C23H20F5N3OS — CID 10412922

IUPAC(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butan-1-one
SMILESN[C@@H](CC(=O)N1CCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C1)Cc1cc(F)ccc1F
InChIInChI=1S/C23H20F5N3OS/c24-16-5-6-18(25)14(9-16)10-17(29)11-21(32)31-8-7-20-19(12-31)30-22(33-20)13-1-3-15(4-2-13)23(26,27)28/h1-6,9,17H,7-8,10-12,29H2/t17-/m1/s1
InChIKeyCAQMKMNMFLNEDL-QGZVFWFLSA-N
MW481.49 g/mol
LogP4.95
Rot. Bonds5

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

(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butan-1-one (PubChem CID 10412922) has the molecular formula C23H20F5N3OS and a molecular weight of 481.49 g/mol. Its IUPAC name is (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butan-1-one
PubChem CID10412922
Molecular FormulaC23H20F5N3OS
Molecular Weight481.49 g/mol
Exact Mass481.12
IUPAC Name(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butan-1-one
SMILESN[C@@H](CC(=O)N1CCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C1)Cc1cc(F)ccc1F
InChIInChI=1S/C23H20F5N3OS/c24-16-5-6-18(25)14(9-16)10-17(29)11-21(32)31-8-7-20-19(12-31)30-22(33-20)13-1-3-15(4-2-13)23(26,27)28/h1-6,9,17H,7-8,10-12,29H2/t17-/m1/s1
InChIKeyCAQMKMNMFLNEDL-QGZVFWFLSA-N
XLogP4.95
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-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-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butan-1-one?
The IUPAC name of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butan-1-one (CID 10412922) is (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butan-1-one.
What is the SMILES notation for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butan-1-one?
The canonical SMILES for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butan-1-one is N[C@@H](CC(=O)N1CCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C1)Cc1cc(F)ccc1F.
What is the InChIKey of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butan-1-one?
The InChIKey is CAQMKMNMFLNEDL-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H20F5N3OS/c24-16-5-6-18(25)14(9-16)10-17(29)11-21(32)31-8-7-20-19(12-31)30-22(33-20)13-1-3-15(4-2-13)23(26,27)28/h1-6,9,17H,7-8,10-12,29H2/t17-/m1/s1.
What are the key properties of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butan-1-one?
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butan-1-one has a molecular weight of 481.49 g/mol, XLogP of 4.95, 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-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butan-1-one is sourced from PubChem (CID 10412922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).