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

C29H27F6N5O6S — CID 146399360

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

(3S)-2,2-difluoro-3-[3-[(14-fluoro-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (PubChem CID 146399360) has the molecular formula C29H27F6N5O6S and a molecular weight of 687.62 g/mol. Its IUPAC name is (3S)-2,2-difluoro-3-[3-[(14-fluoro-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-2,2-difluoro-3-[3-[(14-fluoro-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
• PubChem CID: 146399360
• Molecular Formula: C29H27F6N5O6S
• Molecular Weight: 687.62 g/mol
• Exact Mass: 687.16
• IUPAC Name: (3S)-2,2-difluoro-3-[3-[(14-fluoro-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-4-methylphenyl]-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(F)(F)C(=O)O)cc1CN1CCCOCCOc2ncc(F)cc2S1(=O)=O
• InChI: InChI=1S/C29H27F6N5O6S/c1-16-4-5-18(23(28(31,32)27(41)42)21-6-8-40-24(17(21)2)37-38-26(40)29(33,34)35)12-19(16)15-39-7-3-9-45-10-11-46-25-22(47(39,43)44)13-20(30)14-36-25/h4-6,8,12-14,23H,3,7,9-11,15H2,1-2H3,(H,41,42)/t23-/m0/s1
• InChIKey: SPTWIQBLMIAOGK-QHCPKHFHSA-N
• XLogP: 4.74
• TPSA: 136.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.62
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3S)-2,2-difluoro-3-[3-[(14-fluoro-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (CID 146399360) is (3S)-2,2-difluoro-3-[3-[(14-fluoro-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-4-methylphenyl]-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-difluoro-3-[3-[(14-fluoro-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?

The canonical SMILES for (3S)-2,2-difluoro-3-[3-[(14-fluoro-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-4-methylphenyl]-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(F)(F)C(=O)O)cc1CN1CCCOCCOc2ncc(F)cc2S1(=O)=O.

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

The InChIKey is SPTWIQBLMIAOGK-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H27F6N5O6S/c1-16-4-5-18(23(28(31,32)27(41)42)21-6-8-40-24(17(21)2)37-38-26(40)29(33,34)35)12-19(16)15-39-7-3-9-45-10-11-46-25-22(47(39,43)44)13-20(30)14-36-25/h4-6,8,12-14,23H,3,7,9-11,15H2,1-2H3,(H,41,42)/t23-/m0/s1.

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

(3S)-2,2-difluoro-3-[3-[(14-fluoro-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid has a molecular weight of 687.62 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2,2-difluoro-3-[3-[(14-fluoro-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is sourced from PubChem (CID 146399360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).