2-[[6-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-oxopropyl]-3-methyl-2-pyridinyl]methyl]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-1'-carboxylic acid

C35H40F3N7O7S — CID 146372953

IUPAC2-[[6-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-oxopropyl]-3-methyl-2-pyridinyl]methyl]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-1'-carboxylic acid
SMILESCc1cnc2c(c1)S(=O)(=O)N(Cc1nc(C(c3ccn4c(C(F)(F)F)nnc4c3C)C(C)(C)C(=O)OC(C)(C)C)ccc1C)CC1(CN(C(=O)O)C1)O2
InChIInChI=1S/C35H40F3N7O7S/c1-19-13-25-28(39-14-19)51-34(16-43(17-34)31(47)48)18-44(53(25,49)50)15-24-20(2)9-10-23(40-24)26(33(7,8)30(46)52-32(4,5)6)22-11-12-45-27(21(22)3)41-42-29(45)35(36,37)38/h9-14,26H,15-18H2,1-8H3,(H,47,48)
InChIKeyCYNONYAJLZEIID-UHFFFAOYSA-N
MW759.81 g/mol
LogP5.28
Rot. Bonds6

About 2-[[6-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-oxopropyl]-3-methyl-2-pyridinyl]methyl]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-1'-carboxylic acid

2-[[6-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-oxopropyl]-3-methyl-2-pyridinyl]methyl]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-1'-carboxylic acid (PubChem CID 146372953) has the molecular formula C35H40F3N7O7S and a molecular weight of 759.81 g/mol. Its IUPAC name is 2-[[6-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-oxopropyl]-3-methyl-2-pyridinyl]methyl]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-1'-carboxylic acid.

Molecular Properties

Compound Name2-[[6-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-oxopropyl]-3-methyl-2-pyridinyl]methyl]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-1'-carboxylic acid
PubChem CID146372953
Molecular FormulaC35H40F3N7O7S
Molecular Weight759.81 g/mol
Exact Mass759.27
IUPAC Name2-[[6-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-oxopropyl]-3-methyl-2-pyridinyl]methyl]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-1'-carboxylic acid
SMILESCc1cnc2c(c1)S(=O)(=O)N(Cc1nc(C(c3ccn4c(C(F)(F)F)nnc4c3C)C(C)(C)C(=O)OC(C)(C)C)ccc1C)CC1(CN(C(=O)O)C1)O2
InChIInChI=1S/C35H40F3N7O7S/c1-19-13-25-28(39-14-19)51-34(16-43(17-34)31(47)48)18-44(53(25,49)50)15-24-20(2)9-10-23(40-24)26(33(7,8)30(46)52-32(4,5)6)22-11-12-45-27(21(22)3)41-42-29(45)35(36,37)38/h9-14,26H,15-18H2,1-8H3,(H,47,48)
InChIKeyCYNONYAJLZEIID-UHFFFAOYSA-N
XLogP5.28
TPSA169.42 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.81
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[[6-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-oxopropyl]-3-methyl-2-pyridinyl]methyl]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-1'-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-oxopropyl]-3-methyl-2-pyridinyl]methyl]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-1'-carboxylic acid?
The IUPAC name of 2-[[6-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-oxopropyl]-3-methyl-2-pyridinyl]methyl]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-1'-carboxylic acid (CID 146372953) is 2-[[6-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-oxopropyl]-3-methyl-2-pyridinyl]methyl]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-1'-carboxylic acid.
What is the SMILES notation for 2-[[6-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-oxopropyl]-3-methyl-2-pyridinyl]methyl]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-1'-carboxylic acid?
The canonical SMILES for 2-[[6-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-oxopropyl]-3-methyl-2-pyridinyl]methyl]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-1'-carboxylic acid is Cc1cnc2c(c1)S(=O)(=O)N(Cc1nc(C(c3ccn4c(C(F)(F)F)nnc4c3C)C(C)(C)C(=O)OC(C)(C)C)ccc1C)CC1(CN(C(=O)O)C1)O2.
What is the InChIKey of 2-[[6-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-oxopropyl]-3-methyl-2-pyridinyl]methyl]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-1'-carboxylic acid?
The InChIKey is CYNONYAJLZEIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F3N7O7S/c1-19-13-25-28(39-14-19)51-34(16-43(17-34)31(47)48)18-44(53(25,49)50)15-24-20(2)9-10-23(40-24)26(33(7,8)30(46)52-32(4,5)6)22-11-12-45-27(21(22)3)41-42-29(45)35(36,37)38/h9-14,26H,15-18H2,1-8H3,(H,47,48).
What are the key properties of 2-[[6-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-oxopropyl]-3-methyl-2-pyridinyl]methyl]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-1'-carboxylic acid?
2-[[6-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-oxopropyl]-3-methyl-2-pyridinyl]methyl]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-1'-carboxylic acid has a molecular weight of 759.81 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-1-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-oxopropyl]-3-methyl-2-pyridinyl]methyl]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-1'-carboxylic acid is sourced from PubChem (CID 146372953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).