(3R)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

C32H35F3N6O5S — CID 146399659

IUPAC(3R)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
SMILESCc1ccc([C@H](c2ccn3c(C(F)(F)F)nnc3c2C)C(C)(C)C(=O)O)cc1CN1CC2(CCNCC2)Oc2ncccc2S1(=O)=O
InChIInChI=1S/C32H35F3N6O5S/c1-19-7-8-21(25(30(3,4)29(42)43)23-9-15-41-26(20(23)2)38-39-28(41)32(33,34)35)16-22(19)17-40-18-31(10-13-36-14-11-31)46-27-24(47(40,44)45)6-5-12-37-27/h5-9,12,15-16,25,36H,10-11,13-14,17-18H2,1-4H3,(H,42,43)/t25-/m1/s1
InChIKeyRPNKWPVVFIZAHY-RUZDIDTESA-N
MW672.73 g/mol
LogP4.71
Rot. Bonds6

About (3R)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

(3R)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (PubChem CID 146399659) has the molecular formula C32H35F3N6O5S and a molecular weight of 672.73 g/mol. Its IUPAC name is (3R)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
PubChem CID146399659
Molecular FormulaC32H35F3N6O5S
Molecular Weight672.73 g/mol
Exact Mass672.23
IUPAC Name(3R)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
SMILESCc1ccc([C@H](c2ccn3c(C(F)(F)F)nnc3c2C)C(C)(C)C(=O)O)cc1CN1CC2(CCNCC2)Oc2ncccc2S1(=O)=O
InChIInChI=1S/C32H35F3N6O5S/c1-19-7-8-21(25(30(3,4)29(42)43)23-9-15-41-26(20(23)2)38-39-28(41)32(33,34)35)16-22(19)17-40-18-31(10-13-36-14-11-31)46-27-24(47(40,44)45)6-5-12-37-27/h5-9,12,15-16,25,36H,10-11,13-14,17-18H2,1-4H3,(H,42,43)/t25-/m1/s1
InChIKeyRPNKWPVVFIZAHY-RUZDIDTESA-N
XLogP4.71
TPSA139.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.73
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-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 (3R)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The IUPAC name of (3R)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (CID 146399659) is (3R)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.
What is the SMILES notation for (3R)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The canonical SMILES for (3R)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-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(C)(C)C(=O)O)cc1CN1CC2(CCNCC2)Oc2ncccc2S1(=O)=O.
What is the InChIKey of (3R)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The InChIKey is RPNKWPVVFIZAHY-RUZDIDTESA-N. The full InChI is InChI=1S/C32H35F3N6O5S/c1-19-7-8-21(25(30(3,4)29(42)43)23-9-15-41-26(20(23)2)38-39-28(41)32(33,34)35)16-22(19)17-40-18-31(10-13-36-14-11-31)46-27-24(47(40,44)45)6-5-12-37-27/h5-9,12,15-16,25,36H,10-11,13-14,17-18H2,1-4H3,(H,42,43)/t25-/m1/s1.
What are the key properties of (3R)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
(3R)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid has a molecular weight of 672.73 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine]-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is sourced from PubChem (CID 146399659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).