3-[5-methyl-6-[(1-oxidospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepin-1-ium-4,1'-cyclopropane]-2-yl)methyl]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

C27H25F3N6O4S — CID 174167304

IUPAC3-[5-methyl-6-[(1-oxidospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepin-1-ium-4,1'-cyclopropane]-2-yl)methyl]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccn3c(C(F)(F)F)nnc3c2C)nc1CN1CC2(CC2)Oc2ncccc2[S+]1[O-]
InChIInChI=1S/C27H25F3N6O4S/c1-15-5-6-19(18(12-22(37)38)17-7-11-36-23(16(17)2)33-34-25(36)27(28,29)30)32-20(15)13-35-14-26(8-9-26)40-24-21(41(35)39)4-3-10-31-24/h3-7,10-11,18H,8-9,12-14H2,1-2H3,(H,37,38)
InChIKeyNQNNYXMMANYEBA-UHFFFAOYSA-N
MW586.60 g/mol
LogP4.21
Rot. Bonds6

About 3-[5-methyl-6-[(1-oxidospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepin-1-ium-4,1'-cyclopropane]-2-yl)methyl]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

3-[5-methyl-6-[(1-oxidospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepin-1-ium-4,1'-cyclopropane]-2-yl)methyl]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (PubChem CID 174167304) has the molecular formula C27H25F3N6O4S and a molecular weight of 586.60 g/mol. Its IUPAC name is 3-[5-methyl-6-[(1-oxidospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepin-1-ium-4,1'-cyclopropane]-2-yl)methyl]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-methyl-6-[(1-oxidospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepin-1-ium-4,1'-cyclopropane]-2-yl)methyl]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
PubChem CID174167304
Molecular FormulaC27H25F3N6O4S
Molecular Weight586.60 g/mol
Exact Mass586.16
IUPAC Name3-[5-methyl-6-[(1-oxidospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepin-1-ium-4,1'-cyclopropane]-2-yl)methyl]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccn3c(C(F)(F)F)nnc3c2C)nc1CN1CC2(CC2)Oc2ncccc2[S+]1[O-]
InChIInChI=1S/C27H25F3N6O4S/c1-15-5-6-19(18(12-22(37)38)17-7-11-36-23(16(17)2)33-34-25(36)27(28,29)30)32-20(15)13-35-14-26(8-9-26)40-24-21(41(35)39)4-3-10-31-24/h3-7,10-11,18H,8-9,12-14H2,1-2H3,(H,37,38)
InChIKeyNQNNYXMMANYEBA-UHFFFAOYSA-N
XLogP4.21
TPSA128.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.60
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze 3-[5-methyl-6-[(1-oxidospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepin-1-ium-4,1'-cyclopropane]-2-yl)methyl]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-6-[(1-oxidospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepin-1-ium-4,1'-cyclopropane]-2-yl)methyl]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The IUPAC name of 3-[5-methyl-6-[(1-oxidospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepin-1-ium-4,1'-cyclopropane]-2-yl)methyl]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (CID 174167304) is 3-[5-methyl-6-[(1-oxidospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepin-1-ium-4,1'-cyclopropane]-2-yl)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 3-[5-methyl-6-[(1-oxidospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepin-1-ium-4,1'-cyclopropane]-2-yl)methyl]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The canonical SMILES for 3-[5-methyl-6-[(1-oxidospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepin-1-ium-4,1'-cyclopropane]-2-yl)methyl]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is Cc1ccc(C(CC(=O)O)c2ccn3c(C(F)(F)F)nnc3c2C)nc1CN1CC2(CC2)Oc2ncccc2[S+]1[O-].
What is the InChIKey of 3-[5-methyl-6-[(1-oxidospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepin-1-ium-4,1'-cyclopropane]-2-yl)methyl]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The InChIKey is NQNNYXMMANYEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O4S/c1-15-5-6-19(18(12-22(37)38)17-7-11-36-23(16(17)2)33-34-25(36)27(28,29)30)32-20(15)13-35-14-26(8-9-26)40-24-21(41(35)39)4-3-10-31-24/h3-7,10-11,18H,8-9,12-14H2,1-2H3,(H,37,38).
What are the key properties of 3-[5-methyl-6-[(1-oxidospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepin-1-ium-4,1'-cyclopropane]-2-yl)methyl]-2-pyridinyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
3-[5-methyl-6-[(1-oxidospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepin-1-ium-4,1'-cyclopropane]-2-yl)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 586.60 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-6-[(1-oxidospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepin-1-ium-4,1'-cyclopropane]-2-yl)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 174167304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).