(1'S,5'R)-5-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methylspiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.1.0]hexane]-4,6-dione

C26H27F2N5O3S — CID 90245076

About (1'S,5'R)-5-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methylspiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.1.0]hexane]-4,6-dione

(1'S,5'R)-5-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methylspiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.1.0]hexane]-4,6-dione (PubChem CID 90245076) has the molecular formula C26H27F2N5O3S and a molecular weight of 527.60 g/mol. Its IUPAC name is (1'S,5'R)-5-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methylspiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.1.0]hexane]-4,6-dione.

Molecular Properties

• Compound Name: (1'S,5'R)-5-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methylspiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.1.0]hexane]-4,6-dione
• PubChem CID: 90245076
• Molecular Formula: C26H27F2N5O3S
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.18
• IUPAC Name: (1'S,5'R)-5-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methylspiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.1.0]hexane]-4,6-dione
• SMILES: CCCCOc1c2n(cc(-c3nnc(Cc4ccc(F)cc4F)s3)c1=O)N(C)C1(CC[C@@H]3C[C@@H]31)NC2=O
• InChI: InChI=1S/C26H27F2N5O3S/c1-3-4-9-36-23-21-24(35)29-26(8-7-14-10-18(14)26)32(2)33(21)13-17(22(23)34)25-31-30-20(37-25)11-15-5-6-16(27)12-19(15)28/h5-6,12-14,18H,3-4,7-11H2,1-2H3,(H,29,35)/t14-,18+,26?/m1/s1
• InChIKey: YHOPXZQGPHBBDB-GWTFAOQQSA-N
• XLogP: 3.85
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1'S,5'R)-5-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methylspiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.1.0]hexane]-4,6-dione?

The IUPAC name of (1'S,5'R)-5-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methylspiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.1.0]hexane]-4,6-dione (CID 90245076) is (1'S,5'R)-5-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methylspiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.1.0]hexane]-4,6-dione.

What is the SMILES notation for (1'S,5'R)-5-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methylspiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.1.0]hexane]-4,6-dione?

The canonical SMILES for (1'S,5'R)-5-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methylspiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.1.0]hexane]-4,6-dione is CCCCOc1c2n(cc(-c3nnc(Cc4ccc(F)cc4F)s3)c1=O)N(C)C1(CC[C@@H]3C[C@@H]31)NC2=O.

What is the InChIKey of (1'S,5'R)-5-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methylspiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.1.0]hexane]-4,6-dione?

The InChIKey is YHOPXZQGPHBBDB-GWTFAOQQSA-N. The full InChI is InChI=1S/C26H27F2N5O3S/c1-3-4-9-36-23-21-24(35)29-26(8-7-14-10-18(14)26)32(2)33(21)13-17(22(23)34)25-31-30-20(37-25)11-15-5-6-16(27)12-19(15)28/h5-6,12-14,18H,3-4,7-11H2,1-2H3,(H,29,35)/t14-,18+,26?/m1/s1.

What are the key properties of (1'S,5'R)-5-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methylspiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.1.0]hexane]-4,6-dione?

(1'S,5'R)-5-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methylspiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.1.0]hexane]-4,6-dione has a molecular weight of 527.60 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,5'R)-5-butoxy-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-methylspiro[3H-pyrido[2,1-f][1,2,4]triazine-2,2'-bicyclo[3.1.0]hexane]-4,6-dione is sourced from PubChem (CID 90245076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).