methyl 2-[7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-ethyl-5,6-dihydroxy-1-methyl-4-oxospiro[6H-pyrido[2,1-f][1,2,4]triazine-2,3'-cyclopentane]-1'-yl]acetate

C26H29F2N5O5S — CID 130253319

About methyl 2-[7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-ethyl-5,6-dihydroxy-1-methyl-4-oxospiro[6H-pyrido[2,1-f][1,2,4]triazine-2,3'-cyclopentane]-1'-yl]acetate

methyl 2-[7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-ethyl-5,6-dihydroxy-1-methyl-4-oxospiro[6H-pyrido[2,1-f][1,2,4]triazine-2,3'-cyclopentane]-1'-yl]acetate (PubChem CID 130253319) has the molecular formula C26H29F2N5O5S and a molecular weight of 561.61 g/mol. Its IUPAC name is methyl 2-[7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-ethyl-5,6-dihydroxy-1-methyl-4-oxospiro[6H-pyrido[2,1-f][1,2,4]triazine-2,3'-cyclopentane]-1'-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-ethyl-5,6-dihydroxy-1-methyl-4-oxospiro[6H-pyrido[2,1-f][1,2,4]triazine-2,3'-cyclopentane]-1'-yl]acetate
• PubChem CID: 130253319
• Molecular Formula: C26H29F2N5O5S
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.19
• IUPAC Name: methyl 2-[7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-ethyl-5,6-dihydroxy-1-methyl-4-oxospiro[6H-pyrido[2,1-f][1,2,4]triazine-2,3'-cyclopentane]-1'-yl]acetate
• SMILES: CCN1C(=O)C2=C(O)C(O)C(c3nnc(Cc4ccc(F)cc4F)s3)=CN2N(C)C12CCC(CC(=O)OC)C2
• InChI: InChI=1S/C26H29F2N5O5S/c1-4-32-25(37)21-23(36)22(35)17(24-30-29-19(39-24)10-15-5-6-16(27)11-18(15)28)13-33(21)31(2)26(32)8-7-14(12-26)9-20(34)38-3/h5-6,11,13-14,22,35-36H,4,7-10,12H2,1-3H3
• InChIKey: OJGDSXCNQDXFRH-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 119.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-ethyl-5,6-dihydroxy-1-methyl-4-oxospiro[6H-pyrido[2,1-f][1,2,4]triazine-2,3'-cyclopentane]-1'-yl]acetate?

The IUPAC name of methyl 2-[7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-ethyl-5,6-dihydroxy-1-methyl-4-oxospiro[6H-pyrido[2,1-f][1,2,4]triazine-2,3'-cyclopentane]-1'-yl]acetate (CID 130253319) is methyl 2-[7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-ethyl-5,6-dihydroxy-1-methyl-4-oxospiro[6H-pyrido[2,1-f][1,2,4]triazine-2,3'-cyclopentane]-1'-yl]acetate.

What is the SMILES notation for methyl 2-[7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-ethyl-5,6-dihydroxy-1-methyl-4-oxospiro[6H-pyrido[2,1-f][1,2,4]triazine-2,3'-cyclopentane]-1'-yl]acetate?

The canonical SMILES for methyl 2-[7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-ethyl-5,6-dihydroxy-1-methyl-4-oxospiro[6H-pyrido[2,1-f][1,2,4]triazine-2,3'-cyclopentane]-1'-yl]acetate is CCN1C(=O)C2=C(O)C(O)C(c3nnc(Cc4ccc(F)cc4F)s3)=CN2N(C)C12CCC(CC(=O)OC)C2.

What is the InChIKey of methyl 2-[7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-ethyl-5,6-dihydroxy-1-methyl-4-oxospiro[6H-pyrido[2,1-f][1,2,4]triazine-2,3'-cyclopentane]-1'-yl]acetate?

The InChIKey is OJGDSXCNQDXFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O5S/c1-4-32-25(37)21-23(36)22(35)17(24-30-29-19(39-24)10-15-5-6-16(27)11-18(15)28)13-33(21)31(2)26(32)8-7-14(12-26)9-20(34)38-3/h5-6,11,13-14,22,35-36H,4,7-10,12H2,1-3H3.

What are the key properties of methyl 2-[7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-ethyl-5,6-dihydroxy-1-methyl-4-oxospiro[6H-pyrido[2,1-f][1,2,4]triazine-2,3'-cyclopentane]-1'-yl]acetate?

methyl 2-[7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-ethyl-5,6-dihydroxy-1-methyl-4-oxospiro[6H-pyrido[2,1-f][1,2,4]triazine-2,3'-cyclopentane]-1'-yl]acetate has a molecular weight of 561.61 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-ethyl-5,6-dihydroxy-1-methyl-4-oxospiro[6H-pyrido[2,1-f][1,2,4]triazine-2,3'-cyclopentane]-1'-yl]acetate is sourced from PubChem (CID 130253319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).