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

C17H16F5N3OS — CID 11269712

IUPAC(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butan-1-one
SMILESN[C@@H](CC(=O)N1CCc2sc(C(F)(F)F)nc2C1)Cc1cc(F)ccc1F
InChIInChI=1S/C17H16F5N3OS/c18-10-1-2-12(19)9(5-10)6-11(23)7-15(26)25-4-3-14-13(8-25)24-16(27-14)17(20,21)22/h1-2,5,11H,3-4,6-8,23H2/t11-/m1/s1
InChIKeyQFRBMPGOAHESTA-LLVKDONJSA-N
MW405.39 g/mol
LogP3.28
Rot. Bonds4

About (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(trifluoromethyl)-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-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butan-1-one (PubChem CID 11269712) has the molecular formula C17H16F5N3OS and a molecular weight of 405.39 g/mol. Its IUPAC name is (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(trifluoromethyl)-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-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butan-1-one
PubChem CID11269712
Molecular FormulaC17H16F5N3OS
Molecular Weight405.39 g/mol
Exact Mass405.09
IUPAC Name(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butan-1-one
SMILESN[C@@H](CC(=O)N1CCc2sc(C(F)(F)F)nc2C1)Cc1cc(F)ccc1F
InChIInChI=1S/C17H16F5N3OS/c18-10-1-2-12(19)9(5-10)6-11(23)7-15(26)25-4-3-14-13(8-25)24-16(27-14)17(20,21)22/h1-2,5,11H,3-4,6-8,23H2/t11-/m1/s1
InChIKeyQFRBMPGOAHESTA-LLVKDONJSA-N
XLogP3.28
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butan-1-one (CID 11269712) is (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butan-1-one is N[C@@H](CC(=O)N1CCc2sc(C(F)(F)F)nc2C1)Cc1cc(F)ccc1F.
What is the InChIKey of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butan-1-one?
The InChIKey is QFRBMPGOAHESTA-LLVKDONJSA-N. The full InChI is InChI=1S/C17H16F5N3OS/c18-10-1-2-12(19)9(5-10)6-11(23)7-15(26)25-4-3-14-13(8-25)24-16(27-14)17(20,21)22/h1-2,5,11H,3-4,6-8,23H2/t11-/m1/s1.
What are the key properties of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(trifluoromethyl)-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-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butan-1-one has a molecular weight of 405.39 g/mol, XLogP of 3.28, 4 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-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]butan-1-one is sourced from PubChem (CID 11269712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).