3-diethoxyphosphoryl-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-1'-methylspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione

C27H32F2N5O6PS — CID 76902211

About 3-diethoxyphosphoryl-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-1'-methylspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione

3-diethoxyphosphoryl-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-1'-methylspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione (PubChem CID 76902211) has the molecular formula C27H32F2N5O6PS and a molecular weight of 623.62 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-1'-methylspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione.

Molecular Properties

• Compound Name: 3-diethoxyphosphoryl-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-1'-methylspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione
• PubChem CID: 76902211
• Molecular Formula: C27H32F2N5O6PS
• Molecular Weight: 623.62 g/mol
• Exact Mass: 623.18
• IUPAC Name: 3-diethoxyphosphoryl-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-1'-methylspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione
• SMILES: CCOP(=O)(OCC)C1CCC2(C1)N(CC)C(=O)c1c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4F)s3)cn1N2C
• InChI: InChI=1S/C27H32F2N5O6PS/c1-5-33-26(37)22-24(36)23(35)19(25-31-30-21(42-25)12-16-8-9-17(28)13-20(16)29)15-34(22)32(4)27(33)11-10-18(14-27)41(38,39-6-2)40-7-3/h8-9,13,15,18,36H,5-7,10-12,14H2,1-4H3
• InChIKey: MMVFSRZTKWNSNK-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 127.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.62
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphoryl-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-1'-methylspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione?

The IUPAC name of 3-diethoxyphosphoryl-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-1'-methylspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione (CID 76902211) is 3-diethoxyphosphoryl-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-1'-methylspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione.

What is the SMILES notation for 3-diethoxyphosphoryl-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-1'-methylspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione?

The canonical SMILES for 3-diethoxyphosphoryl-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-1'-methylspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione is CCOP(=O)(OCC)C1CCC2(C1)N(CC)C(=O)c1c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4F)s3)cn1N2C.

What is the InChIKey of 3-diethoxyphosphoryl-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-1'-methylspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione?

The InChIKey is MMVFSRZTKWNSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N5O6PS/c1-5-33-26(37)22-24(36)23(35)19(25-31-30-21(42-25)12-16-8-9-17(28)13-20(16)29)15-34(22)32(4)27(33)11-10-18(14-27)41(38,39-6-2)40-7-3/h8-9,13,15,18,36H,5-7,10-12,14H2,1-4H3.

What are the key properties of 3-diethoxyphosphoryl-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-1'-methylspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione?

3-diethoxyphosphoryl-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-1'-methylspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione has a molecular weight of 623.62 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-diethoxyphosphoryl-7'-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3'-ethyl-5'-hydroxy-1'-methylspiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione is sourced from PubChem (CID 76902211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).