(3S)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

C27H25F3N6O6S — CID 146399716

IUPAC(3S)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
SMILESCc1ccc([C@@H](CC(=O)O)c2ccn3c(C(F)(F)F)nnc3c2C)nc1CN1CC2(COC2)Oc2ncccc2S1(=O)=O
InChIInChI=1S/C27H25F3N6O6S/c1-15-5-6-19(18(10-22(37)38)17-7-9-36-23(16(17)2)33-34-25(36)27(28,29)30)32-20(15)11-35-12-26(13-41-14-26)42-24-21(43(35,39)40)4-3-8-31-24/h3-9,18H,10-14H2,1-2H3,(H,37,38)/t18-/m0/s1
InChIKeyLZLLUOWSBPGTJL-SFHVURJKSA-N
MW618.59 g/mol
LogP3.11
Rot. Bonds6

About (3S)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

(3S)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (PubChem CID 146399716) has the molecular formula C27H25F3N6O6S and a molecular weight of 618.59 g/mol. Its IUPAC name is (3S)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
PubChem CID146399716
Molecular FormulaC27H25F3N6O6S
Molecular Weight618.59 g/mol
Exact Mass618.15
IUPAC Name(3S)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
SMILESCc1ccc([C@@H](CC(=O)O)c2ccn3c(C(F)(F)F)nnc3c2C)nc1CN1CC2(COC2)Oc2ncccc2S1(=O)=O
InChIInChI=1S/C27H25F3N6O6S/c1-15-5-6-19(18(10-22(37)38)17-7-9-36-23(16(17)2)33-34-25(36)27(28,29)30)32-20(15)11-35-12-26(13-41-14-26)42-24-21(43(35,39)40)4-3-8-31-24/h3-9,18H,10-14H2,1-2H3,(H,37,38)/t18-/m0/s1
InChIKeyLZLLUOWSBPGTJL-SFHVURJKSA-N
XLogP3.11
TPSA149.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.59
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-5-methyl-2-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)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The IUPAC name of (3S)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (CID 146399716) is (3S)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-5-methyl-2-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)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The canonical SMILES for (3S)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is Cc1ccc([C@@H](CC(=O)O)c2ccn3c(C(F)(F)F)nnc3c2C)nc1CN1CC2(COC2)Oc2ncccc2S1(=O)=O.
What is the InChIKey of (3S)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The InChIKey is LZLLUOWSBPGTJL-SFHVURJKSA-N. The full InChI is InChI=1S/C27H25F3N6O6S/c1-15-5-6-19(18(10-22(37)38)17-7-9-36-23(16(17)2)33-34-25(36)27(28,29)30)32-20(15)11-35-12-26(13-41-14-26)42-24-21(43(35,39)40)4-3-8-31-24/h3-9,18H,10-14H2,1-2H3,(H,37,38)/t18-/m0/s1.
What are the key properties of (3S)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
(3S)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid has a molecular weight of 618.59 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is sourced from PubChem (CID 146399716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).