3-[3-[(8-fluoro-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

C30H29F4N5O5S — CID 146413205

IUPAC3-[3-[(8-fluoro-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-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)cc1CN1CC2(CCOCC2)Oc2ncc(F)cc2S1=O
InChIInChI=1S/C30H29F4N5O5S/c1-17-3-4-19(23(13-25(40)41)22-5-8-39-26(18(22)2)36-37-28(39)30(32,33)34)11-20(17)15-38-16-29(6-9-43-10-7-29)44-27-24(45(38)42)12-21(31)14-35-27/h3-5,8,11-12,14,23H,6-7,9-10,13,15-16H2,1-2H3,(H,40,41)
InChIKeyIATKMJCJJRTHEZ-UHFFFAOYSA-N
MW647.65 g/mol
LogP4.97
Rot. Bonds6

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

3-[3-[(8-fluoro-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (PubChem CID 146413205) has the molecular formula C30H29F4N5O5S and a molecular weight of 647.65 g/mol. Its IUPAC name is 3-[3-[(8-fluoro-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(8-fluoro-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
PubChem CID146413205
Molecular FormulaC30H29F4N5O5S
Molecular Weight647.65 g/mol
Exact Mass647.18
IUPAC Name3-[3-[(8-fluoro-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-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)cc1CN1CC2(CCOCC2)Oc2ncc(F)cc2S1=O
InChIInChI=1S/C30H29F4N5O5S/c1-17-3-4-19(23(13-25(40)41)22-5-8-39-26(18(22)2)36-37-28(39)30(32,33)34)11-20(17)15-38-16-29(6-9-43-10-7-29)44-27-24(45(38)42)12-21(31)14-35-27/h3-5,8,11-12,14,23H,6-7,9-10,13,15-16H2,1-2H3,(H,40,41)
InChIKeyIATKMJCJJRTHEZ-UHFFFAOYSA-N
XLogP4.97
TPSA119.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.65
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[3-[(8-fluoro-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid with MolForge

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Related Compounds

(3S)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[(8-fluoro-1-oxospiro[3H-5,1λ4,2-benzoxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]propanoic acid
CID 146413274
3-[3-[(8-chloro-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
CID 146413270
2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxetane]-2-yl)methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
CID 146413279
2-[[5-[[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methylphenyl]methyl]-8-fluorospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane] 1-oxide
CID 146412956
(3S)-3-[4-methyl-3-[(8-oxo-8λ4-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl)methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
CID 146413173
3-[3-[[(7aS)-5-oxo-7a,8,9,10-tetrahydro-7H-pyrrolo[2,1-d][1,2,5]benzothiadiazepin-6-yl]methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
CID 146413495
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
(3S)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxolane]-2-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
CID 146399343
(3R)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxolane]-2-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
CID 146399347
(3S)-3-[3-[[7-(2-hydroxyethylamino)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
CID 146399232
(3R)-3-[3-[(4,4-dimethyl-1,1-dioxo-3H-pyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
CID 146399314
3-[3-[(8-carbamoyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
CID 146372463

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(8-fluoro-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The IUPAC name of 3-[3-[(8-fluoro-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (CID 146413205) is 3-[3-[(8-fluoro-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(8-fluoro-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The canonical SMILES for 3-[3-[(8-fluoro-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-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)cc1CN1CC2(CCOCC2)Oc2ncc(F)cc2S1=O.
What is the InChIKey of 3-[3-[(8-fluoro-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The InChIKey is IATKMJCJJRTHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4N5O5S/c1-17-3-4-19(23(13-25(40)41)22-5-8-39-26(18(22)2)36-37-28(39)30(32,33)34)11-20(17)15-38-16-29(6-9-43-10-7-29)44-27-24(45(38)42)12-21(31)14-35-27/h3-5,8,11-12,14,23H,6-7,9-10,13,15-16H2,1-2H3,(H,40,41).
What are the key properties of 3-[3-[(8-fluoro-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
3-[3-[(8-fluoro-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid has a molecular weight of 647.65 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(8-fluoro-1-oxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is sourced from PubChem (CID 146413205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).