[4-[3-fluoro-2-(2-trimethylsilylethoxymethyl)-1λ3-ioda-2-azacyclopenta-3,5-dien-4-yl]-3-methoxyphenyl]-[5-[6-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]-methylideneazanium

C30H37F4IN7O3Si+ — CID 177157244

About [4-[3-fluoro-2-(2-trimethylsilylethoxymethyl)-1λ3-ioda-2-azacyclopenta-3,5-dien-4-yl]-3-methoxyphenyl]-[5-[6-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]-methylideneazanium

[4-[3-fluoro-2-(2-trimethylsilylethoxymethyl)-1λ3-ioda-2-azacyclopenta-3,5-dien-4-yl]-3-methoxyphenyl]-[5-[6-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]-methylideneazanium (PubChem CID 177157244) has the molecular formula C30H37F4IN7O3Si+ and a molecular weight of 774.65 g/mol. Its IUPAC name is [4-[3-fluoro-2-(2-trimethylsilylethoxymethyl)-1λ3-ioda-2-azacyclopenta-3,5-dien-4-yl]-3-methoxyphenyl]-[5-[6-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]-methylideneazanium.

Molecular Properties

• Compound Name: [4-[3-fluoro-2-(2-trimethylsilylethoxymethyl)-1λ3-ioda-2-azacyclopenta-3,5-dien-4-yl]-3-methoxyphenyl]-[5-[6-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]-methylideneazanium
• PubChem CID: 177157244
• Molecular Formula: C30H37F4IN7O3Si+
• Molecular Weight: 774.65 g/mol
• Exact Mass: 774.17
• IUPAC Name: [4-[3-fluoro-2-(2-trimethylsilylethoxymethyl)-1λ3-ioda-2-azacyclopenta-3,5-dien-4-yl]-3-methoxyphenyl]-[5-[6-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]-methylideneazanium
• SMILES: C=[N+](c1ccc(C2=C(F)N(COCC[Si](C)(C)C)I=C2)c(OC)c1)c1nc(-c2ccc(N3CC[C@](O)(C(F)(F)F)C3)nc2)nn1C
• InChI: InChI=1S/C30H37F4IN7O3Si/c1-39(21-8-9-22(24(15-21)44-3)23-16-35-42(26(23)31)19-45-13-14-46(4,5)6)28-37-27(38-40(28)2)20-7-10-25(36-17-20)41-12-11-29(43,18-41)30(32,33)34/h7-10,15-17,43H,1,11-14,18-19H2,2-6H3/q+1/t29-/m1/s1
• InChIKey: ZAKXEPRWARKSKV-GDLZYMKVSA-N
• XLogP: 5.88
• TPSA: 91.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.65
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-fluoro-2-(2-trimethylsilylethoxymethyl)-1λ3-ioda-2-azacyclopenta-3,5-dien-4-yl]-3-methoxyphenyl]-[5-[6-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]-methylideneazanium?

The IUPAC name of [4-[3-fluoro-2-(2-trimethylsilylethoxymethyl)-1λ3-ioda-2-azacyclopenta-3,5-dien-4-yl]-3-methoxyphenyl]-[5-[6-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]-methylideneazanium (CID 177157244) is [4-[3-fluoro-2-(2-trimethylsilylethoxymethyl)-1λ3-ioda-2-azacyclopenta-3,5-dien-4-yl]-3-methoxyphenyl]-[5-[6-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]-methylideneazanium.

What is the SMILES notation for [4-[3-fluoro-2-(2-trimethylsilylethoxymethyl)-1λ3-ioda-2-azacyclopenta-3,5-dien-4-yl]-3-methoxyphenyl]-[5-[6-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]-methylideneazanium?

The canonical SMILES for [4-[3-fluoro-2-(2-trimethylsilylethoxymethyl)-1λ3-ioda-2-azacyclopenta-3,5-dien-4-yl]-3-methoxyphenyl]-[5-[6-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]-methylideneazanium is C=[N+](c1ccc(C2=C(F)N(COCC[Si](C)(C)C)I=C2)c(OC)c1)c1nc(-c2ccc(N3CC[C@](O)(C(F)(F)F)C3)nc2)nn1C.

What is the InChIKey of [4-[3-fluoro-2-(2-trimethylsilylethoxymethyl)-1λ3-ioda-2-azacyclopenta-3,5-dien-4-yl]-3-methoxyphenyl]-[5-[6-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]-methylideneazanium?

The InChIKey is ZAKXEPRWARKSKV-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H37F4IN7O3Si/c1-39(21-8-9-22(24(15-21)44-3)23-16-35-42(26(23)31)19-45-13-14-46(4,5)6)28-37-27(38-40(28)2)20-7-10-25(36-17-20)41-12-11-29(43,18-41)30(32,33)34/h7-10,15-17,43H,1,11-14,18-19H2,2-6H3/q+1/t29-/m1/s1.

What are the key properties of [4-[3-fluoro-2-(2-trimethylsilylethoxymethyl)-1λ3-ioda-2-azacyclopenta-3,5-dien-4-yl]-3-methoxyphenyl]-[5-[6-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]-methylideneazanium?

[4-[3-fluoro-2-(2-trimethylsilylethoxymethyl)-1λ3-ioda-2-azacyclopenta-3,5-dien-4-yl]-3-methoxyphenyl]-[5-[6-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]-methylideneazanium has a molecular weight of 774.65 g/mol, XLogP of 5.88, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-fluoro-2-(2-trimethylsilylethoxymethyl)-1λ3-ioda-2-azacyclopenta-3,5-dien-4-yl]-3-methoxyphenyl]-[5-[6-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]-methylideneazanium is sourced from PubChem (CID 177157244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).