(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

C31H31F3N4O5S — CID 146413274

IUPAC(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
SMILESCc1ccc([C@H](CC(=O)O)c2ccn3c(C(F)F)nnc3c2C)cc1CN1CC2(CCOCC2)Oc2ccc(F)cc2S1=O
InChIInChI=1S/C31H31F3N4O5S/c1-18-3-4-20(24(15-27(39)40)23-7-10-38-29(19(23)2)35-36-30(38)28(33)34)13-21(18)16-37-17-31(8-11-42-12-9-31)43-25-6-5-22(32)14-26(25)44(37)41/h3-7,10,13-14,24,28H,8-9,11-12,15-17H2,1-2H3,(H,39,40)/t24-,44?/m0/s1
InChIKeyLPDQRWQSSPYATD-QBVXQFKTSA-N
MW628.67 g/mol
LogP5.50
Rot. Bonds7

About (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

(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 (PubChem CID 146413274) has the molecular formula C31H31F3N4O5S and a molecular weight of 628.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146413274
Molecular FormulaC31H31F3N4O5S
Molecular Weight628.67 g/mol
Exact Mass628.20
IUPAC Name(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
SMILESCc1ccc([C@H](CC(=O)O)c2ccn3c(C(F)F)nnc3c2C)cc1CN1CC2(CCOCC2)Oc2ccc(F)cc2S1=O
InChIInChI=1S/C31H31F3N4O5S/c1-18-3-4-20(24(15-27(39)40)23-7-10-38-29(19(23)2)35-36-30(38)28(33)34)13-21(18)16-37-17-31(8-11-42-12-9-31)43-25-6-5-22(32)14-26(25)44(37)41/h3-7,10,13-14,24,28H,8-9,11-12,15-17H2,1-2H3,(H,39,40)/t24-,44?/m0/s1
InChIKeyLPDQRWQSSPYATD-QBVXQFKTSA-N
XLogP5.50
TPSA106.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.67
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

2-[[5-[[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]methyl]-2-methylphenyl]methyl]-8-fluorospiro[3H-5,1λ4,2-benzoxathiazepine-4,4'-oxane] 1-oxide
CID 146413263
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
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
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
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
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
(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
ethyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl)methyl]-4-methylphenyl]propanoate
CID 146372301
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
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
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
2,2-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

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]-3-[3-[(8-fluoro-1-oxospiro[3H-5,1λ4,2-benzoxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]propanoic acid?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc([C@H](CC(=O)O)c2ccn3c(C(F)F)nnc3c2C)cc1CN1CC2(CCOCC2)Oc2ccc(F)cc2S1=O.
What is the InChIKey of (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?
The InChIKey is LPDQRWQSSPYATD-QBVXQFKTSA-N. The full InChI is InChI=1S/C31H31F3N4O5S/c1-18-3-4-20(24(15-27(39)40)23-7-10-38-29(19(23)2)35-36-30(38)28(33)34)13-21(18)16-37-17-31(8-11-42-12-9-31)43-25-6-5-22(32)14-26(25)44(37)41/h3-7,10,13-14,24,28H,8-9,11-12,15-17H2,1-2H3,(H,39,40)/t24-,44?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 628.67 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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]-3-[3-[(8-fluoro-1-oxospiro[3H-5,1λ4,2-benzoxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]propanoic acid is sourced from PubChem (CID 146413274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).