(3S)-3-[amino-[4-(trifluoromethoxy)phenyl]methyl]-8-[(2,6-difluorophenyl)methyl]-6-(2-fluoro-3-methoxyphenyl)-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one

C30H24F6N2O3S — CID 123229098

IUPAC(3S)-3-[amino-[4-(trifluoromethoxy)phenyl]methyl]-8-[(2,6-difluorophenyl)methyl]-6-(2-fluoro-3-methoxyphenyl)-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one
SMILESCOc1cccc(-c2c(C)c(Cc3c(F)cccc3F)c3n(c2=O)[C@@H](C(N)c2ccc(OC(F)(F)F)cc2)CS3)c1F
InChIInChI=1S/C30H24F6N2O3S/c1-15-19(13-20-21(31)6-4-7-22(20)32)29-38(28(39)25(15)18-5-3-8-24(40-2)26(18)33)23(14-42-29)27(37)16-9-11-17(12-10-16)41-30(34,35)36/h3-12,23,27H,13-14,37H2,1-2H3/t23-,27?/m1/s1
InChIKeyAYKXKBIZQGRDEY-BRIWLPCBSA-N
MW606.59 g/mol
LogP7.09
Rot. Bonds7

About (3S)-3-[amino-[4-(trifluoromethoxy)phenyl]methyl]-8-[(2,6-difluorophenyl)methyl]-6-(2-fluoro-3-methoxyphenyl)-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one

(3S)-3-[amino-[4-(trifluoromethoxy)phenyl]methyl]-8-[(2,6-difluorophenyl)methyl]-6-(2-fluoro-3-methoxyphenyl)-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one (PubChem CID 123229098) has the molecular formula C30H24F6N2O3S and a molecular weight of 606.59 g/mol. Its IUPAC name is (3S)-3-[amino-[4-(trifluoromethoxy)phenyl]methyl]-8-[(2,6-difluorophenyl)methyl]-6-(2-fluoro-3-methoxyphenyl)-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one.

Molecular Properties

Compound Name(3S)-3-[amino-[4-(trifluoromethoxy)phenyl]methyl]-8-[(2,6-difluorophenyl)methyl]-6-(2-fluoro-3-methoxyphenyl)-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one
PubChem CID123229098
Molecular FormulaC30H24F6N2O3S
Molecular Weight606.59 g/mol
Exact Mass606.14
IUPAC Name(3S)-3-[amino-[4-(trifluoromethoxy)phenyl]methyl]-8-[(2,6-difluorophenyl)methyl]-6-(2-fluoro-3-methoxyphenyl)-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one
SMILESCOc1cccc(-c2c(C)c(Cc3c(F)cccc3F)c3n(c2=O)[C@@H](C(N)c2ccc(OC(F)(F)F)cc2)CS3)c1F
InChIInChI=1S/C30H24F6N2O3S/c1-15-19(13-20-21(31)6-4-7-22(20)32)29-38(28(39)25(15)18-5-3-8-24(40-2)26(18)33)23(14-42-29)27(37)16-9-11-17(12-10-16)41-30(34,35)36/h3-12,23,27H,13-14,37H2,1-2H3/t23-,27?/m1/s1
InChIKeyAYKXKBIZQGRDEY-BRIWLPCBSA-N
XLogP7.09
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.59
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[amino-[4-(trifluoromethoxy)phenyl]methyl]-8-[(2,6-difluorophenyl)methyl]-6-(2-fluoro-3-methoxyphenyl)-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-[4-(trifluoromethoxy)phenyl]methyl]-8-[(2,6-difluorophenyl)methyl]-6-(2-fluoro-3-methoxyphenyl)-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one?
The IUPAC name of (3S)-3-[amino-[4-(trifluoromethoxy)phenyl]methyl]-8-[(2,6-difluorophenyl)methyl]-6-(2-fluoro-3-methoxyphenyl)-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one (CID 123229098) is (3S)-3-[amino-[4-(trifluoromethoxy)phenyl]methyl]-8-[(2,6-difluorophenyl)methyl]-6-(2-fluoro-3-methoxyphenyl)-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one.
What is the SMILES notation for (3S)-3-[amino-[4-(trifluoromethoxy)phenyl]methyl]-8-[(2,6-difluorophenyl)methyl]-6-(2-fluoro-3-methoxyphenyl)-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one?
The canonical SMILES for (3S)-3-[amino-[4-(trifluoromethoxy)phenyl]methyl]-8-[(2,6-difluorophenyl)methyl]-6-(2-fluoro-3-methoxyphenyl)-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one is COc1cccc(-c2c(C)c(Cc3c(F)cccc3F)c3n(c2=O)[C@@H](C(N)c2ccc(OC(F)(F)F)cc2)CS3)c1F.
What is the InChIKey of (3S)-3-[amino-[4-(trifluoromethoxy)phenyl]methyl]-8-[(2,6-difluorophenyl)methyl]-6-(2-fluoro-3-methoxyphenyl)-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one?
The InChIKey is AYKXKBIZQGRDEY-BRIWLPCBSA-N. The full InChI is InChI=1S/C30H24F6N2O3S/c1-15-19(13-20-21(31)6-4-7-22(20)32)29-38(28(39)25(15)18-5-3-8-24(40-2)26(18)33)23(14-42-29)27(37)16-9-11-17(12-10-16)41-30(34,35)36/h3-12,23,27H,13-14,37H2,1-2H3/t23-,27?/m1/s1.
What are the key properties of (3S)-3-[amino-[4-(trifluoromethoxy)phenyl]methyl]-8-[(2,6-difluorophenyl)methyl]-6-(2-fluoro-3-methoxyphenyl)-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one?
(3S)-3-[amino-[4-(trifluoromethoxy)phenyl]methyl]-8-[(2,6-difluorophenyl)methyl]-6-(2-fluoro-3-methoxyphenyl)-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one has a molecular weight of 606.59 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[amino-[4-(trifluoromethoxy)phenyl]methyl]-8-[(2,6-difluorophenyl)methyl]-6-(2-fluoro-3-methoxyphenyl)-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one is sourced from PubChem (CID 123229098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).