methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]-4,4-dimethylpentanoate

C38H35ClFN5O2 — CID 123515646

About methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]-4,4-dimethylpentanoate

methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]-4,4-dimethylpentanoate (PubChem CID 123515646) has the molecular formula C38H35ClFN5O2 and a molecular weight of 648.18 g/mol. Its IUPAC name is methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]-4,4-dimethylpentanoate.

Molecular Properties

• Compound Name: methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]-4,4-dimethylpentanoate
• PubChem CID: 123515646
• Molecular Formula: C38H35ClFN5O2
• Molecular Weight: 648.18 g/mol
• Exact Mass: 647.25
• IUPAC Name: methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]-4,4-dimethylpentanoate
• SMILES: COC(=O)CC(Nc1cc(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(Cl)nc23)ncc1F)C(C)(C)C
• InChI: InChI=1S/C38H35ClFN5O2/c1-37(2,3)32(21-34(46)47-4)43-31-20-30(41-22-29(31)40)28-24-45(36-35(28)44-33(39)23-42-36)38(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-20,22-24,32H,21H2,1-4H3,(H,41,43)
• InChIKey: CAAVQBPSNDVCFY-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.18
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]-4,4-dimethylpentanoate?

The IUPAC name of methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]-4,4-dimethylpentanoate (CID 123515646) is methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]-4,4-dimethylpentanoate.

What is the SMILES notation for methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]-4,4-dimethylpentanoate?

The canonical SMILES for methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]-4,4-dimethylpentanoate is COC(=O)CC(Nc1cc(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(Cl)nc23)ncc1F)C(C)(C)C.

What is the InChIKey of methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]-4,4-dimethylpentanoate?

The InChIKey is CAAVQBPSNDVCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35ClFN5O2/c1-37(2,3)32(21-34(46)47-4)43-31-20-30(41-22-29(31)40)28-24-45(36-35(28)44-33(39)23-42-36)38(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-20,22-24,32H,21H2,1-4H3,(H,41,43).

What are the key properties of methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]-4,4-dimethylpentanoate?

methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]-4,4-dimethylpentanoate has a molecular weight of 648.18 g/mol, XLogP of 8.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-4-pyridinyl]amino]-4,4-dimethylpentanoate is sourced from PubChem (CID 123515646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).