(3S)-2,2-dimethyl-3-[6-methyl-5-[(14-methyl-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-3-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

C31H35F3N6O6S — CID 146413286

IUPAC(3S)-2,2-dimethyl-3-[6-methyl-5-[(14-methyl-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-3-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
SMILESCc1cnc2c(c1)S(=O)(=O)N(Cc1cc([C@H](c3ccn4c(C(F)(F)F)nnc4c3C)C(C)(C)C(=O)O)cnc1C)CCCOCCO2
InChIInChI=1S/C31H35F3N6O6S/c1-18-13-24-27(36-15-18)46-12-11-45-10-6-8-39(47(24,43)44)17-22-14-21(16-35-20(22)3)25(30(4,5)29(41)42)23-7-9-40-26(19(23)2)37-38-28(40)31(32,33)34/h7,9,13-16,25H,6,8,10-12,17H2,1-5H3,(H,41,42)/t25-/m1/s1
InChIKeyBIGWZVIXFCJDOX-RUZDIDTESA-N
MW676.72 g/mol
LogP4.70
Rot. Bonds6

About (3S)-2,2-dimethyl-3-[6-methyl-5-[(14-methyl-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-3-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

(3S)-2,2-dimethyl-3-[6-methyl-5-[(14-methyl-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-3-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (PubChem CID 146413286) has the molecular formula C31H35F3N6O6S and a molecular weight of 676.72 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-3-[6-methyl-5-[(14-methyl-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-3-pyridinyl]-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-[6-methyl-5-[(14-methyl-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-3-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
PubChem CID146413286
Molecular FormulaC31H35F3N6O6S
Molecular Weight676.72 g/mol
Exact Mass676.23
IUPAC Name(3S)-2,2-dimethyl-3-[6-methyl-5-[(14-methyl-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-3-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
SMILESCc1cnc2c(c1)S(=O)(=O)N(Cc1cc([C@H](c3ccn4c(C(F)(F)F)nnc4c3C)C(C)(C)C(=O)O)cnc1C)CCCOCCO2
InChIInChI=1S/C31H35F3N6O6S/c1-18-13-24-27(36-15-18)46-12-11-45-10-6-8-39(47(24,43)44)17-22-14-21(16-35-20(22)3)25(30(4,5)29(41)42)23-7-9-40-26(19(23)2)37-38-28(40)31(32,33)34/h7,9,13-16,25H,6,8,10-12,17H2,1-5H3,(H,41,42)/t25-/m1/s1
InChIKeyBIGWZVIXFCJDOX-RUZDIDTESA-N
XLogP4.70
TPSA149.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.72
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (3S)-2,2-dimethyl-3-[6-methyl-5-[(14-methyl-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-3-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethyl-3-[6-methyl-5-[(14-methyl-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-3-pyridinyl]-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-[6-methyl-5-[(14-methyl-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-3-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (CID 146413286) is (3S)-2,2-dimethyl-3-[6-methyl-5-[(14-methyl-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-3-pyridinyl]-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-[6-methyl-5-[(14-methyl-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-3-pyridinyl]-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-[6-methyl-5-[(14-methyl-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-3-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is Cc1cnc2c(c1)S(=O)(=O)N(Cc1cc([C@H](c3ccn4c(C(F)(F)F)nnc4c3C)C(C)(C)C(=O)O)cnc1C)CCCOCCO2.
What is the InChIKey of (3S)-2,2-dimethyl-3-[6-methyl-5-[(14-methyl-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-3-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The InChIKey is BIGWZVIXFCJDOX-RUZDIDTESA-N. The full InChI is InChI=1S/C31H35F3N6O6S/c1-18-13-24-27(36-15-18)46-12-11-45-10-6-8-39(47(24,43)44)17-22-14-21(16-35-20(22)3)25(30(4,5)29(41)42)23-7-9-40-26(19(23)2)37-38-28(40)31(32,33)34/h7,9,13-16,25H,6,8,10-12,17H2,1-5H3,(H,41,42)/t25-/m1/s1.
What are the key properties of (3S)-2,2-dimethyl-3-[6-methyl-5-[(14-methyl-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-3-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
(3S)-2,2-dimethyl-3-[6-methyl-5-[(14-methyl-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-3-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid has a molecular weight of 676.72 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-dimethyl-3-[6-methyl-5-[(14-methyl-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-3-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is sourced from PubChem (CID 146413286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).