(3S)-3-[amino(phenyl)methyl]-6-[3-(1,1-difluoroethyl)phenyl]-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one

C31H26F6N2OS — CID 123755441

IUPAC(3S)-3-[amino(phenyl)methyl]-6-[3-(1,1-difluoroethyl)phenyl]-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one
SMILESCc1c(Cc2c(F)cccc2C(F)(F)F)c2n(c(=O)c1-c1cccc(C(C)(F)F)c1)[C@@H](C(N)c1ccccc1)CS2
InChIInChI=1S/C31H26F6N2OS/c1-17-21(15-22-23(31(35,36)37)12-7-13-24(22)32)29-39(25(16-41-29)27(38)18-8-4-3-5-9-18)28(40)26(17)19-10-6-11-20(14-19)30(2,33)34/h3-14,25,27H,15-16,38H2,1-2H3/t25-,27?/m1/s1
InChIKeyQWYFTGUJXCSWJJ-CSMDKSQMSA-N
MW588.62 g/mol
LogP8.03
Rot. Bonds6

About (3S)-3-[amino(phenyl)methyl]-6-[3-(1,1-difluoroethyl)phenyl]-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one

(3S)-3-[amino(phenyl)methyl]-6-[3-(1,1-difluoroethyl)phenyl]-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one (PubChem CID 123755441) has the molecular formula C31H26F6N2OS and a molecular weight of 588.62 g/mol. Its IUPAC name is (3S)-3-[amino(phenyl)methyl]-6-[3-(1,1-difluoroethyl)phenyl]-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one.

Molecular Properties

Compound Name(3S)-3-[amino(phenyl)methyl]-6-[3-(1,1-difluoroethyl)phenyl]-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one
PubChem CID123755441
Molecular FormulaC31H26F6N2OS
Molecular Weight588.62 g/mol
Exact Mass588.17
IUPAC Name(3S)-3-[amino(phenyl)methyl]-6-[3-(1,1-difluoroethyl)phenyl]-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one
SMILESCc1c(Cc2c(F)cccc2C(F)(F)F)c2n(c(=O)c1-c1cccc(C(C)(F)F)c1)[C@@H](C(N)c1ccccc1)CS2
InChIInChI=1S/C31H26F6N2OS/c1-17-21(15-22-23(31(35,36)37)12-7-13-24(22)32)29-39(25(16-41-29)27(38)18-8-4-3-5-9-18)28(40)26(17)19-10-6-11-20(14-19)30(2,33)34/h3-14,25,27H,15-16,38H2,1-2H3/t25-,27?/m1/s1
InChIKeyQWYFTGUJXCSWJJ-CSMDKSQMSA-N
XLogP8.03
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.62
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[amino(phenyl)methyl]-6-[3-(1,1-difluoroethyl)phenyl]-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[amino(phenyl)methyl]-6-[3-(1,1-difluoroethyl)phenyl]-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one?
The IUPAC name of (3S)-3-[amino(phenyl)methyl]-6-[3-(1,1-difluoroethyl)phenyl]-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one (CID 123755441) is (3S)-3-[amino(phenyl)methyl]-6-[3-(1,1-difluoroethyl)phenyl]-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one.
What is the SMILES notation for (3S)-3-[amino(phenyl)methyl]-6-[3-(1,1-difluoroethyl)phenyl]-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one?
The canonical SMILES for (3S)-3-[amino(phenyl)methyl]-6-[3-(1,1-difluoroethyl)phenyl]-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one is Cc1c(Cc2c(F)cccc2C(F)(F)F)c2n(c(=O)c1-c1cccc(C(C)(F)F)c1)[C@@H](C(N)c1ccccc1)CS2.
What is the InChIKey of (3S)-3-[amino(phenyl)methyl]-6-[3-(1,1-difluoroethyl)phenyl]-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one?
The InChIKey is QWYFTGUJXCSWJJ-CSMDKSQMSA-N. The full InChI is InChI=1S/C31H26F6N2OS/c1-17-21(15-22-23(31(35,36)37)12-7-13-24(22)32)29-39(25(16-41-29)27(38)18-8-4-3-5-9-18)28(40)26(17)19-10-6-11-20(14-19)30(2,33)34/h3-14,25,27H,15-16,38H2,1-2H3/t25-,27?/m1/s1.
What are the key properties of (3S)-3-[amino(phenyl)methyl]-6-[3-(1,1-difluoroethyl)phenyl]-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one?
(3S)-3-[amino(phenyl)methyl]-6-[3-(1,1-difluoroethyl)phenyl]-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one has a molecular weight of 588.62 g/mol, XLogP of 8.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[amino(phenyl)methyl]-6-[3-(1,1-difluoroethyl)phenyl]-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one is sourced from PubChem (CID 123755441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).