ethyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-13-oxa-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoate

C31H34F2N6O5S — CID 146372554

About ethyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-13-oxa-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoate

ethyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-13-oxa-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoate (PubChem CID 146372554) has the molecular formula C31H34F2N6O5S and a molecular weight of 640.71 g/mol. Its IUPAC name is ethyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-13-oxa-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-13-oxa-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoate
• PubChem CID: 146372554
• Molecular Formula: C31H34F2N6O5S
• Molecular Weight: 640.71 g/mol
• Exact Mass: 640.23
• IUPAC Name: ethyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-13-oxa-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoate
• SMILES: CCOC(=O)CC(c1ccc(C)c(CN2C[C@H]3COCCN3c3ncccc3S2(=O)=O)c1)c1ccn2c(C(F)F)nnc2c1C
• InChI: InChI=1S/C31H34F2N6O5S/c1-4-44-27(40)15-25(24-9-11-39-29(20(24)3)35-36-31(39)28(32)33)21-8-7-19(2)22(14-21)16-37-17-23-18-43-13-12-38(23)30-26(45(37,41)42)6-5-10-34-30/h5-11,14,23,25,28H,4,12-13,15-18H2,1-3H3/t23-,25?/m0/s1
• InChIKey: NGQASOCRUDDLKJ-LFQPHHBNSA-N
• XLogP: 4.17
• TPSA: 119.23 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.71
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-13-oxa-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoate?

The IUPAC name of ethyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-13-oxa-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoate (CID 146372554) is ethyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-13-oxa-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoate.

What is the SMILES notation for ethyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-13-oxa-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoate?

The canonical SMILES for ethyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-13-oxa-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoate is CCOC(=O)CC(c1ccc(C)c(CN2C[C@H]3COCCN3c3ncccc3S2(=O)=O)c1)c1ccn2c(C(F)F)nnc2c1C.

What is the InChIKey of ethyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-13-oxa-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoate?

The InChIKey is NGQASOCRUDDLKJ-LFQPHHBNSA-N. The full InChI is InChI=1S/C31H34F2N6O5S/c1-4-44-27(40)15-25(24-9-11-39-29(20(24)3)35-36-31(39)28(32)33)21-8-7-19(2)22(14-21)16-37-17-23-18-43-13-12-38(23)30-26(45(37,41)42)6-5-10-34-30/h5-11,14,23,25,28H,4,12-13,15-18H2,1-3H3/t23-,25?/m0/s1.

What are the key properties of ethyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-13-oxa-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoate?

ethyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-13-oxa-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoate has a molecular weight of 640.71 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-(difluoromethyl)-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-[3-[[(11S)-8,8-dioxo-13-oxa-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoate is sourced from PubChem (CID 146372554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).