2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

C31H32F3N5O5S — CID 146413154

IUPAC2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
SMILESCc1ccc(C(c2ccn3c(C(F)(F)F)nnc3c2)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2ncccc2S1=O
InChIInChI=1S/C31H32F3N5O5S/c1-19-6-7-20(25(29(2,3)28(40)41)21-8-12-39-24(16-21)36-37-27(39)31(32,33)34)15-22(19)17-38-18-30(9-13-43-14-10-30)44-26-23(45(38)42)5-4-11-35-26/h4-8,11-12,15-16,25H,9-10,13-14,17-18H2,1-3H3,(H,40,41)
InChIKeyGXQCVCQVDGZFAJ-UHFFFAOYSA-N
MW643.69 g/mol
LogP5.16
Rot. Bonds6

About 2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (PubChem CID 146413154) has the molecular formula C31H32F3N5O5S and a molecular weight of 643.69 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
PubChem CID146413154
Molecular FormulaC31H32F3N5O5S
Molecular Weight643.69 g/mol
Exact Mass643.21
IUPAC Name2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
SMILESCc1ccc(C(c2ccn3c(C(F)(F)F)nnc3c2)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2ncccc2S1=O
InChIInChI=1S/C31H32F3N5O5S/c1-19-6-7-20(25(29(2,3)28(40)41)21-8-12-39-24(16-21)36-37-27(39)31(32,33)34)15-22(19)17-38-18-30(9-13-43-14-10-30)44-26-23(45(38)42)5-4-11-35-26/h4-8,11-12,15-16,25H,9-10,13-14,17-18H2,1-3H3,(H,40,41)
InChIKeyGXQCVCQVDGZFAJ-UHFFFAOYSA-N
XLogP5.16
TPSA119.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.69
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]-3-[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 2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (CID 146413154) is 2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is Cc1ccc(C(c2ccn3c(C(F)(F)F)nnc3c2)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2ncccc2S1=O.
What is the InChIKey of 2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The InChIKey is GXQCVCQVDGZFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O5S/c1-19-6-7-20(25(29(2,3)28(40)41)21-8-12-39-24(16-21)36-37-27(39)31(32,33)34)15-22(19)17-38-18-30(9-13-43-14-10-30)44-26-23(45(38)42)5-4-11-35-26/h4-8,11-12,15-16,25H,9-10,13-14,17-18H2,1-3H3,(H,40,41).
What are the key properties of 2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid has a molecular weight of 643.69 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[4-methyl-3-[(1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is sourced from PubChem (CID 146413154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).