2-[[2-chloro-1-[3-[3-methyl-4-nitro-1-(oxan-3-yl)pyrazol-5-yl]oxypropyl]-5-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane

C25H36ClF3N6O5Si — CID 174147136

About 2-[[2-chloro-1-[3-[3-methyl-4-nitro-1-(oxan-3-yl)pyrazol-5-yl]oxypropyl]-5-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane

2-[[2-chloro-1-[3-[3-methyl-4-nitro-1-(oxan-3-yl)pyrazol-5-yl]oxypropyl]-5-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (PubChem CID 174147136) has the molecular formula C25H36ClF3N6O5Si and a molecular weight of 621.13 g/mol. Its IUPAC name is 2-[[2-chloro-1-[3-[3-methyl-4-nitro-1-(oxan-3-yl)pyrazol-5-yl]oxypropyl]-5-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[[2-chloro-1-[3-[3-methyl-4-nitro-1-(oxan-3-yl)pyrazol-5-yl]oxypropyl]-5-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
• PubChem CID: 174147136
• Molecular Formula: C25H36ClF3N6O5Si
• Molecular Weight: 621.13 g/mol
• Exact Mass: 620.22
• IUPAC Name: 2-[[2-chloro-1-[3-[3-methyl-4-nitro-1-(oxan-3-yl)pyrazol-5-yl]oxypropyl]-5-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
• SMILES: Cc1nn(C2CCCOC2)c(OCCCN2c3c(c(C(F)(F)F)cn3COCC[Si](C)(C)C)C=NC2Cl)c1[N+](=O)[O-]
• InChI: InChI=1S/C25H36ClF3N6O5Si/c1-17-21(35(36)37)23(34(31-17)18-7-5-9-38-15-18)40-10-6-8-33-22-19(13-30-24(33)26)20(25(27,28)29)14-32(22)16-39-11-12-41(2,3)4/h13-14,18,24H,5-12,15-16H2,1-4H3
• InChIKey: KYSWUKMRJKVUPJ-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 109.18 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.13
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-1-[3-[3-methyl-4-nitro-1-(oxan-3-yl)pyrazol-5-yl]oxypropyl]-5-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?

The IUPAC name of 2-[[2-chloro-1-[3-[3-methyl-4-nitro-1-(oxan-3-yl)pyrazol-5-yl]oxypropyl]-5-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane (CID 174147136) is 2-[[2-chloro-1-[3-[3-methyl-4-nitro-1-(oxan-3-yl)pyrazol-5-yl]oxypropyl]-5-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane.

What is the SMILES notation for 2-[[2-chloro-1-[3-[3-methyl-4-nitro-1-(oxan-3-yl)pyrazol-5-yl]oxypropyl]-5-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?

The canonical SMILES for 2-[[2-chloro-1-[3-[3-methyl-4-nitro-1-(oxan-3-yl)pyrazol-5-yl]oxypropyl]-5-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is Cc1nn(C2CCCOC2)c(OCCCN2c3c(c(C(F)(F)F)cn3COCC[Si](C)(C)C)C=NC2Cl)c1[N+](=O)[O-].

What is the InChIKey of 2-[[2-chloro-1-[3-[3-methyl-4-nitro-1-(oxan-3-yl)pyrazol-5-yl]oxypropyl]-5-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?

The InChIKey is KYSWUKMRJKVUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClF3N6O5Si/c1-17-21(35(36)37)23(34(31-17)18-7-5-9-38-15-18)40-10-6-8-33-22-19(13-30-24(33)26)20(25(27,28)29)14-32(22)16-39-11-12-41(2,3)4/h13-14,18,24H,5-12,15-16H2,1-4H3.

What are the key properties of 2-[[2-chloro-1-[3-[3-methyl-4-nitro-1-(oxan-3-yl)pyrazol-5-yl]oxypropyl]-5-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane?

2-[[2-chloro-1-[3-[3-methyl-4-nitro-1-(oxan-3-yl)pyrazol-5-yl]oxypropyl]-5-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 621.13 g/mol, XLogP of 5.81, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-chloro-1-[3-[3-methyl-4-nitro-1-(oxan-3-yl)pyrazol-5-yl]oxypropyl]-5-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 174147136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).