(3S)-2,2-dimethyl-3-[4-methyl-3-[[13-(2-morpholin-4-ylethoxy)-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

C37H45F3N6O8S — CID 146399897

About (3S)-2,2-dimethyl-3-[4-methyl-3-[[13-(2-morpholin-4-ylethoxy)-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

(3S)-2,2-dimethyl-3-[4-methyl-3-[[13-(2-morpholin-4-ylethoxy)-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (PubChem CID 146399897) has the molecular formula C37H45F3N6O8S and a molecular weight of 790.86 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-3-[4-methyl-3-[[13-(2-morpholin-4-ylethoxy)-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-2,2-dimethyl-3-[4-methyl-3-[[13-(2-morpholin-4-ylethoxy)-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
• PubChem CID: 146399897
• Molecular Formula: C37H45F3N6O8S
• Molecular Weight: 790.86 g/mol
• Exact Mass: 790.30
• IUPAC Name: (3S)-2,2-dimethyl-3-[4-methyl-3-[[13-(2-morpholin-4-ylethoxy)-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
• SMILES: Cc1ccc([C@@H](c2ccn3c(C(F)(F)F)nnc3c2C)C(C)(C)C(=O)O)cc1CN1CCCOCCOc2nc(OCCN3CCOCC3)ccc2S1(=O)=O
• InChI: InChI=1S/C37H45F3N6O8S/c1-24-6-7-26(31(36(3,4)35(47)48)28-10-12-46-32(25(28)2)42-43-34(46)37(38,39)40)22-27(24)23-45-11-5-16-51-20-21-54-33-29(55(45,49)50)8-9-30(41-33)53-19-15-44-13-17-52-18-14-44/h6-10,12,22,31H,5,11,13-21,23H2,1-4H3,(H,47,48)/t31-/m0/s1
• InChIKey: VQAKWGMZOCEUHG-HKBQPEDESA-N
• XLogP: 4.70
• TPSA: 157.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.86
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethyl-3-[4-methyl-3-[[13-(2-morpholin-4-ylethoxy)-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?

The IUPAC name of (3S)-2,2-dimethyl-3-[4-methyl-3-[[13-(2-morpholin-4-ylethoxy)-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (CID 146399897) is (3S)-2,2-dimethyl-3-[4-methyl-3-[[13-(2-morpholin-4-ylethoxy)-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.

What is the SMILES notation for (3S)-2,2-dimethyl-3-[4-methyl-3-[[13-(2-morpholin-4-ylethoxy)-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?

The canonical SMILES for (3S)-2,2-dimethyl-3-[4-methyl-3-[[13-(2-morpholin-4-ylethoxy)-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is Cc1ccc([C@@H](c2ccn3c(C(F)(F)F)nnc3c2C)C(C)(C)C(=O)O)cc1CN1CCCOCCOc2nc(OCCN3CCOCC3)ccc2S1(=O)=O.

What is the InChIKey of (3S)-2,2-dimethyl-3-[4-methyl-3-[[13-(2-morpholin-4-ylethoxy)-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?

The InChIKey is VQAKWGMZOCEUHG-HKBQPEDESA-N. The full InChI is InChI=1S/C37H45F3N6O8S/c1-24-6-7-26(31(36(3,4)35(47)48)28-10-12-46-32(25(28)2)42-43-34(46)37(38,39)40)22-27(24)23-45-11-5-16-51-20-21-54-33-29(55(45,49)50)8-9-30(41-33)53-19-15-44-13-17-52-18-14-44/h6-10,12,22,31H,5,11,13-21,23H2,1-4H3,(H,47,48)/t31-/m0/s1.

What are the key properties of (3S)-2,2-dimethyl-3-[4-methyl-3-[[13-(2-morpholin-4-ylethoxy)-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?

(3S)-2,2-dimethyl-3-[4-methyl-3-[[13-(2-morpholin-4-ylethoxy)-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid has a molecular weight of 790.86 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2,2-dimethyl-3-[4-methyl-3-[[13-(2-morpholin-4-ylethoxy)-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is sourced from PubChem (CID 146399897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).