3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid

C28H29F2N5O5S — CID 146372150

IUPAC3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid
SMILESCC[C@@H]1CN(Cc2cc(C(CC(=O)O)c3ccn4c(C(F)F)nnc4c3C)ccc2C)S(=O)(=O)c2cccnc2O1
InChIInChI=1S/C28H29F2N5O5S/c1-4-20-15-34(41(38,39)23-6-5-10-31-28(23)40-20)14-19-12-18(8-7-16(19)2)22(13-24(36)37)21-9-11-35-26(17(21)3)32-33-27(35)25(29)30/h5-12,20,22,25H,4,13-15H2,1-3H3,(H,36,37)/t20-,22?/m1/s1
InChIKeyXBLFVQVJMXSCHF-PSDZMVHGSA-N
MW585.63 g/mol
LogP4.65
Rot. Bonds8

About 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid

3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid (PubChem CID 146372150) has the molecular formula C28H29F2N5O5S and a molecular weight of 585.63 g/mol. Its IUPAC name is 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid
PubChem CID146372150
Molecular FormulaC28H29F2N5O5S
Molecular Weight585.63 g/mol
Exact Mass585.19
IUPAC Name3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid
SMILESCC[C@@H]1CN(Cc2cc(C(CC(=O)O)c3ccn4c(C(F)F)nnc4c3C)ccc2C)S(=O)(=O)c2cccnc2O1
InChIInChI=1S/C28H29F2N5O5S/c1-4-20-15-34(41(38,39)23-6-5-10-31-28(23)40-20)14-19-12-18(8-7-16(19)2)22(13-24(36)37)21-9-11-35-26(17(21)3)32-33-27(35)25(29)30/h5-12,20,22,25H,4,13-15H2,1-3H3,(H,36,37)/t20-,22?/m1/s1
InChIKeyXBLFVQVJMXSCHF-PSDZMVHGSA-N
XLogP4.65
TPSA126.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.63
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid with MolForge

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Related Compounds

US10947252, Example 523
CID 146372096
US10947252, Example 587
CID 146372114
US10947252, Example 268
CID 146372121
US10947252, Example 256
CID 146372144
US10947252, Example 287
CID 146372168
US10947252, Example 466
CID 146372175
US10947252, Example 529
CID 146372208
US10947252, Example 481
CID 146372250
US10947252, Example 259
CID 146372278
US10947252, Example 472
CID 146372337
US10947252, Example 579
CID 146372370
US10947252, Example 535
CID 146372450

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid?
The IUPAC name of 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid (CID 146372150) is 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid?
The canonical SMILES for 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid is CC[C@@H]1CN(Cc2cc(C(CC(=O)O)c3ccn4c(C(F)F)nnc4c3C)ccc2C)S(=O)(=O)c2cccnc2O1.
What is the InChIKey of 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid?
The InChIKey is XBLFVQVJMXSCHF-PSDZMVHGSA-N. The full InChI is InChI=1S/C28H29F2N5O5S/c1-4-20-15-34(41(38,39)23-6-5-10-31-28(23)40-20)14-19-12-18(8-7-16(19)2)22(13-24(36)37)21-9-11-35-26(17(21)3)32-33-27(35)25(29)30/h5-12,20,22,25H,4,13-15H2,1-3H3,(H,36,37)/t20-,22?/m1/s1.
What are the key properties of 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid?
3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid has a molecular weight of 585.63 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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]-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid is sourced from PubChem (CID 146372150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).