3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid

C33H37F2N5O6S — CID 146372717

IUPAC3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid
SMILESCc1cnc2c(c1)S(=O)(=O)N(Cc1cc(C(c3ccn4c(C(F)F)nnc4c3C)C(C)(C)C(=O)O)ccc1C)CC1(CCOCC1)O2
InChIInChI=1S/C33H37F2N5O6S/c1-19-14-25-30(36-16-19)46-33(9-12-45-13-10-33)18-39(47(25,43)44)17-23-15-22(7-6-20(23)2)26(32(4,5)31(41)42)24-8-11-40-28(21(24)3)37-38-29(40)27(34)35/h6-8,11,14-16,26-27H,9-10,12-13,17-18H2,1-5H3,(H,41,42)
InChIKeyJWDSRPNRRATQKY-UHFFFAOYSA-N
MW669.75 g/mol
LogP5.36
Rot. Bonds7

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

3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid (PubChem CID 146372717) has the molecular formula C33H37F2N5O6S and a molecular weight of 669.75 g/mol. Its IUPAC name is 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid
PubChem CID146372717
Molecular FormulaC33H37F2N5O6S
Molecular Weight669.75 g/mol
Exact Mass669.24
IUPAC Name3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid
SMILESCc1cnc2c(c1)S(=O)(=O)N(Cc1cc(C(c3ccn4c(C(F)F)nnc4c3C)C(C)(C)C(=O)O)ccc1C)CC1(CCOCC1)O2
InChIInChI=1S/C33H37F2N5O6S/c1-19-14-25-30(36-16-19)46-33(9-12-45-13-10-33)18-39(47(25,43)44)17-23-15-22(7-6-20(23)2)26(32(4,5)31(41)42)24-8-11-40-28(21(24)3)37-38-29(40)27(34)35/h6-8,11,14-16,26-27H,9-10,12-13,17-18H2,1-5H3,(H,41,42)
InChIKeyJWDSRPNRRATQKY-UHFFFAOYSA-N
XLogP5.36
TPSA136.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.75
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid (CID 146372717) is 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid is Cc1cnc2c(c1)S(=O)(=O)N(Cc1cc(C(c3ccn4c(C(F)F)nnc4c3C)C(C)(C)C(=O)O)ccc1C)CC1(CCOCC1)O2.
What is the InChIKey of 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid?
The InChIKey is JWDSRPNRRATQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F2N5O6S/c1-19-14-25-30(36-16-19)46-33(9-12-45-13-10-33)18-39(47(25,43)44)17-23-15-22(7-6-20(23)2)26(32(4,5)31(41)42)24-8-11-40-28(21(24)3)37-38-29(40)27(34)35/h6-8,11,14-16,26-27H,9-10,12-13,17-18H2,1-5H3,(H,41,42).
What are the key properties of 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid?
3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid has a molecular weight of 669.75 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[(8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 146372717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).