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

C38H46F2N6O8S — CID 146372370

IUPAC(3S)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid
SMILESCc1ccc([C@@H](c2ccn3c(C(F)F)nnc3c2C)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2nc(OCCN3CCOCC3)ccc2S1(=O)=O
InChIInChI=1S/C38H46F2N6O8S/c1-24-5-6-26(31(37(3,4)36(47)48)28-9-12-46-33(25(28)2)42-43-34(46)32(39)40)21-27(24)22-45-23-38(10-16-51-17-11-38)54-35-29(55(45,49)50)7-8-30(41-35)53-20-15-44-13-18-52-19-14-44/h5-9,12,21,31-32H,10-11,13-20,22-23H2,1-4H3,(H,47,48)/t31-/m0/s1
InChIKeyRZFBVGBACRQTEB-HKBQPEDESA-N
MW784.88 g/mol
LogP4.76
Rot. Bonds11

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

(3S)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid (PubChem CID 146372370) has the molecular formula C38H46F2N6O8S and a molecular weight of 784.88 g/mol. Its IUPAC name is (3S)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid
PubChem CID146372370
Molecular FormulaC38H46F2N6O8S
Molecular Weight784.88 g/mol
Exact Mass784.31
IUPAC Name(3S)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid
SMILESCc1ccc([C@@H](c2ccn3c(C(F)F)nnc3c2C)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2nc(OCCN3CCOCC3)ccc2S1(=O)=O
InChIInChI=1S/C38H46F2N6O8S/c1-24-5-6-26(31(37(3,4)36(47)48)28-9-12-46-33(25(28)2)42-43-34(46)32(39)40)21-27(24)22-45-23-38(10-16-51-17-11-38)54-35-29(55(45,49)50)7-8-30(41-35)53-20-15-44-13-18-52-19-14-44/h5-9,12,21,31-32H,10-11,13-20,22-23H2,1-4H3,(H,47,48)/t31-/m0/s1
InChIKeyRZFBVGBACRQTEB-HKBQPEDESA-N
XLogP4.76
TPSA157.92 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.88
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10947252, Example 523
CID 146372096
US10947252, Example 587
CID 146372114
US10947252, Example 268
CID 146372121
US10947252, Example 256
CID 146372144
US10947252, Example 463
CID 146372150
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 535
CID 146372450

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-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 (3S)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid (CID 146372370) is (3S)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-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 (3S)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-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 (3S)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid is Cc1ccc([C@@H](c2ccn3c(C(F)F)nnc3c2C)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2nc(OCCN3CCOCC3)ccc2S1(=O)=O.
What is the InChIKey of (3S)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid?
The InChIKey is RZFBVGBACRQTEB-HKBQPEDESA-N. The full InChI is InChI=1S/C38H46F2N6O8S/c1-24-5-6-26(31(37(3,4)36(47)48)28-9-12-46-33(25(28)2)42-43-34(46)32(39)40)21-27(24)22-45-23-38(10-16-51-17-11-38)54-35-29(55(45,49)50)7-8-30(41-35)53-20-15-44-13-18-52-19-14-44/h5-9,12,21,31-32H,10-11,13-20,22-23H2,1-4H3,(H,47,48)/t31-/m0/s1.
What are the key properties of (3S)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl]methyl]phenyl]propanoic acid?
(3S)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-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 784.88 g/mol, XLogP of 4.76, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,2-dimethyl-3-[4-methyl-3-[[7-(2-morpholin-4-ylethoxy)-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 146372370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).