(S)-N-[1-[6-(3-cyano-4-fluorophenyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide

C26H23F3N4OS3 — CID 162530619

IUPAC(S)-N-[1-[6-(3-cyano-4-fluorophenyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCSc1nc2nc(C(Cc3cc(F)cc(F)c3)N[S@@](=O)C(C)(C)C)c(-c3ccc(F)c(C#N)c3)cc2s1
InChIInChI=1S/C26H23F3N4OS3/c1-26(2,3)37(34)33-21(9-14-7-17(27)11-18(28)8-14)23-19(15-5-6-20(29)16(10-15)13-30)12-22-24(31-23)32-25(35-4)36-22/h5-8,10-12,21,33H,9H2,1-4H3/t21?,37-/m0/s1
InChIKeyHAEDKYGUIGYIOS-GZXVQZMUSA-N
MW560.69 g/mol
LogP6.70
Rot. Bonds7

About (S)-N-[1-[6-(3-cyano-4-fluorophenyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide

(S)-N-[1-[6-(3-cyano-4-fluorophenyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 162530619) has the molecular formula C26H23F3N4OS3 and a molecular weight of 560.69 g/mol. Its IUPAC name is (S)-N-[1-[6-(3-cyano-4-fluorophenyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[1-[6-(3-cyano-4-fluorophenyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
PubChem CID162530619
Molecular FormulaC26H23F3N4OS3
Molecular Weight560.69 g/mol
Exact Mass560.10
IUPAC Name(S)-N-[1-[6-(3-cyano-4-fluorophenyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCSc1nc2nc(C(Cc3cc(F)cc(F)c3)N[S@@](=O)C(C)(C)C)c(-c3ccc(F)c(C#N)c3)cc2s1
InChIInChI=1S/C26H23F3N4OS3/c1-26(2,3)37(34)33-21(9-14-7-17(27)11-18(28)8-14)23-19(15-5-6-20(29)16(10-15)13-30)12-22-24(31-23)32-25(35-4)36-22/h5-8,10-12,21,33H,9H2,1-4H3/t21?,37-/m0/s1
InChIKeyHAEDKYGUIGYIOS-GZXVQZMUSA-N
XLogP6.70
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (S)-N-[1-[6-(3-cyano-4-fluorophenyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[1-[6-(3-cyano-4-fluorophenyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[1-[6-(3-cyano-4-fluorophenyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide (CID 162530619) is (S)-N-[1-[6-(3-cyano-4-fluorophenyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[1-[6-(3-cyano-4-fluorophenyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[1-[6-(3-cyano-4-fluorophenyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide is CSc1nc2nc(C(Cc3cc(F)cc(F)c3)N[S@@](=O)C(C)(C)C)c(-c3ccc(F)c(C#N)c3)cc2s1.
What is the InChIKey of (S)-N-[1-[6-(3-cyano-4-fluorophenyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is HAEDKYGUIGYIOS-GZXVQZMUSA-N. The full InChI is InChI=1S/C26H23F3N4OS3/c1-26(2,3)37(34)33-21(9-14-7-17(27)11-18(28)8-14)23-19(15-5-6-20(29)16(10-15)13-30)12-22-24(31-23)32-25(35-4)36-22/h5-8,10-12,21,33H,9H2,1-4H3/t21?,37-/m0/s1.
What are the key properties of (S)-N-[1-[6-(3-cyano-4-fluorophenyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
(S)-N-[1-[6-(3-cyano-4-fluorophenyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 560.69 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[1-[6-(3-cyano-4-fluorophenyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 162530619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).