3-[3-[(5-butyl-8-methyl-1-oxo-3,4-dihydropyrido[2,3-f][1,2,5]thiadiazepin-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

C31H36F2N6O3S — CID 146412947

IUPAC3-[3-[(5-butyl-8-methyl-1-oxo-3,4-dihydropyrido[2,3-f][1,2,5]thiadiazepin-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
SMILESCCCCN1CCN(Cc2cc(C(CC(=O)O)c3ccn4c(C(F)F)nnc4c3C)ccc2C)S(=O)c2cc(C)cnc21
InChIInChI=1S/C31H36F2N6O3S/c1-5-6-10-37-12-13-38(43(42)26-14-19(2)17-34-30(26)37)18-23-15-22(8-7-20(23)3)25(16-27(40)41)24-9-11-39-29(21(24)4)35-36-31(39)28(32)33/h7-9,11,14-15,17,25,28H,5-6,10,12-13,16,18H2,1-4H3,(H,40,41)
InChIKeyCEGRFYORRBARPZ-UHFFFAOYSA-N
MW610.73 g/mol
LogP5.74
Rot. Bonds10

About 3-[3-[(5-butyl-8-methyl-1-oxo-3,4-dihydropyrido[2,3-f][1,2,5]thiadiazepin-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

3-[3-[(5-butyl-8-methyl-1-oxo-3,4-dihydropyrido[2,3-f][1,2,5]thiadiazepin-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (PubChem CID 146412947) has the molecular formula C31H36F2N6O3S and a molecular weight of 610.73 g/mol. Its IUPAC name is 3-[3-[(5-butyl-8-methyl-1-oxo-3,4-dihydropyrido[2,3-f][1,2,5]thiadiazepin-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(5-butyl-8-methyl-1-oxo-3,4-dihydropyrido[2,3-f][1,2,5]thiadiazepin-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
PubChem CID146412947
Molecular FormulaC31H36F2N6O3S
Molecular Weight610.73 g/mol
Exact Mass610.25
IUPAC Name3-[3-[(5-butyl-8-methyl-1-oxo-3,4-dihydropyrido[2,3-f][1,2,5]thiadiazepin-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
SMILESCCCCN1CCN(Cc2cc(C(CC(=O)O)c3ccn4c(C(F)F)nnc4c3C)ccc2C)S(=O)c2cc(C)cnc21
InChIInChI=1S/C31H36F2N6O3S/c1-5-6-10-37-12-13-38(43(42)26-14-19(2)17-34-30(26)37)18-23-15-22(8-7-20(23)3)25(16-27(40)41)24-9-11-39-29(21(24)4)35-36-31(39)28(32)33/h7-9,11,14-15,17,25,28H,5-6,10,12-13,16,18H2,1-4H3,(H,40,41)
InChIKeyCEGRFYORRBARPZ-UHFFFAOYSA-N
XLogP5.74
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.73
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[3-[(5-butyl-8-methyl-1-oxo-3,4-dihydropyrido[2,3-f][1,2,5]thiadiazepin-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid with MolForge

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Related Compounds

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
(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-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-methyl-3-[[(6S)-6-methyl-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]phenyl]propanoic acid
CID 146372637
(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
(3S)-3-[3-[(1,1-dioxo-5-pentyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
CID 146399727
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
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
ethyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]phenyl]propanoate
CID 146372629
(3S)-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 146399728
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
(3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid
CID 161040512
ethyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[4-methyl-3-[[(6S)-6-methyl-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]phenyl]propanoate
CID 146372447

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5-butyl-8-methyl-1-oxo-3,4-dihydropyrido[2,3-f][1,2,5]thiadiazepin-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The IUPAC name of 3-[3-[(5-butyl-8-methyl-1-oxo-3,4-dihydropyrido[2,3-f][1,2,5]thiadiazepin-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (CID 146412947) is 3-[3-[(5-butyl-8-methyl-1-oxo-3,4-dihydropyrido[2,3-f][1,2,5]thiadiazepin-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(5-butyl-8-methyl-1-oxo-3,4-dihydropyrido[2,3-f][1,2,5]thiadiazepin-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The canonical SMILES for 3-[3-[(5-butyl-8-methyl-1-oxo-3,4-dihydropyrido[2,3-f][1,2,5]thiadiazepin-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is CCCCN1CCN(Cc2cc(C(CC(=O)O)c3ccn4c(C(F)F)nnc4c3C)ccc2C)S(=O)c2cc(C)cnc21.
What is the InChIKey of 3-[3-[(5-butyl-8-methyl-1-oxo-3,4-dihydropyrido[2,3-f][1,2,5]thiadiazepin-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The InChIKey is CEGRFYORRBARPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N6O3S/c1-5-6-10-37-12-13-38(43(42)26-14-19(2)17-34-30(26)37)18-23-15-22(8-7-20(23)3)25(16-27(40)41)24-9-11-39-29(21(24)4)35-36-31(39)28(32)33/h7-9,11,14-15,17,25,28H,5-6,10,12-13,16,18H2,1-4H3,(H,40,41).
What are the key properties of 3-[3-[(5-butyl-8-methyl-1-oxo-3,4-dihydropyrido[2,3-f][1,2,5]thiadiazepin-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
3-[3-[(5-butyl-8-methyl-1-oxo-3,4-dihydropyrido[2,3-f][1,2,5]thiadiazepin-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid has a molecular weight of 610.73 g/mol, XLogP of 5.74, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(5-butyl-8-methyl-1-oxo-3,4-dihydropyrido[2,3-f][1,2,5]thiadiazepin-2-yl)methyl]-4-methylphenyl]-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is sourced from PubChem (CID 146412947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).