ethyl 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]propanoate

C32H36F2N6O4S — CID 146372447

About ethyl 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]propanoate

ethyl 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]propanoate (PubChem CID 146372447) has the molecular formula C32H36F2N6O4S and a molecular weight of 638.74 g/mol. Its IUPAC name is ethyl 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]propanoate.

Molecular Properties

• Compound Name: ethyl 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]propanoate
• PubChem CID: 146372447
• Molecular Formula: C32H36F2N6O4S
• Molecular Weight: 638.74 g/mol
• Exact Mass: 638.25
• IUPAC Name: ethyl 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]propanoate
• SMILES: CCOC(=O)CC(c1ccc(C)c(CN2C[C@]3(C)CCCN3c3ncccc3S2(=O)=O)c1)c1ccn2c(C(F)F)nnc2c1C
• InChI: InChI=1S/C32H36F2N6O4S/c1-5-44-27(41)17-25(24-11-15-39-29(21(24)3)36-37-31(39)28(33)34)22-10-9-20(2)23(16-22)18-38-19-32(4)12-7-14-40(32)30-26(45(38,42)43)8-6-13-35-30/h6,8-11,13,15-16,25,28H,5,7,12,14,17-19H2,1-4H3/t25?,32-/m0/s1
• InChIKey: JTHDZHJJTJUBAX-WYYRYWFOSA-N
• XLogP: 5.33
• TPSA: 110.00 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.74
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[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]propanoate?

The IUPAC name of ethyl 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]propanoate (CID 146372447) is ethyl 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]propanoate.

What is the SMILES notation for ethyl 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]propanoate?

The canonical SMILES for ethyl 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]propanoate is CCOC(=O)CC(c1ccc(C)c(CN2C[C@]3(C)CCCN3c3ncccc3S2(=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-[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]propanoate?

The InChIKey is JTHDZHJJTJUBAX-WYYRYWFOSA-N. The full InChI is InChI=1S/C32H36F2N6O4S/c1-5-44-27(41)17-25(24-11-15-39-29(21(24)3)36-37-31(39)28(33)34)22-10-9-20(2)23(16-22)18-38-19-32(4)12-7-14-40(32)30-26(45(38,42)43)8-6-13-35-30/h6,8-11,13,15-16,25,28H,5,7,12,14,17-19H2,1-4H3/t25?,32-/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-[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]propanoate?

ethyl 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]propanoate has a molecular weight of 638.74 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 9 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-[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]propanoate is sourced from PubChem (CID 146372447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).