[3-[(1R,3S,4R)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-4-fluorocyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoate

C36H45FN7O9P — CID 170107539

About [3-[(1R,3S,4R)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-4-fluorocyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoate

[3-[(1R,3S,4R)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-4-fluorocyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoate (PubChem CID 170107539) has the molecular formula C36H45FN7O9P and a molecular weight of 769.77 g/mol. Its IUPAC name is [3-[(1R,3S,4R)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-4-fluorocyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoate.

Molecular Properties

• Compound Name: [3-[(1R,3S,4R)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-4-fluorocyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoate
• PubChem CID: 170107539
• Molecular Formula: C36H45FN7O9P
• Molecular Weight: 769.77 g/mol
• Exact Mass: 769.30
• IUPAC Name: [3-[(1R,3S,4R)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-4-fluorocyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoate
• SMILES: COCc1cc2c(Nc3cc([C@H]4C[C@@H](F)[C@@H](OC(=O)NC56CC(C5)C6)C4)nn3COC(=O)CC(C)(C)c3c(C)cc(C)cc3OP(=O)(O)O)nccn2n1
• InChI: InChI=1S/C36H45FN7O9P/c1-20-8-21(2)32(29(9-20)53-54(47,48)49)35(3,4)17-31(45)51-19-44-30(39-33-27-12-24(18-50-5)41-43(27)7-6-38-33)13-26(42-44)23-10-25(37)28(11-23)52-34(46)40-36-14-22(15-36)16-36/h6-9,12-13,22-23,25,28H,10-11,14-19H2,1-5H3,(H,38,39)(H,40,46)(H2,47,48,49)/t22?,23-,25+,28-,36?/m0/s1
• InChIKey: WKSCGKWXEKUXFN-ORUNHXKRSA-N
• XLogP: 5.64
• TPSA: 200.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.77
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(1R,3S,4R)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-4-fluorocyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoate?

The IUPAC name of [3-[(1R,3S,4R)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-4-fluorocyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoate (CID 170107539) is [3-[(1R,3S,4R)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-4-fluorocyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoate.

What is the SMILES notation for [3-[(1R,3S,4R)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-4-fluorocyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoate?

The canonical SMILES for [3-[(1R,3S,4R)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-4-fluorocyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoate is COCc1cc2c(Nc3cc([C@H]4C[C@@H](F)[C@@H](OC(=O)NC56CC(C5)C6)C4)nn3COC(=O)CC(C)(C)c3c(C)cc(C)cc3OP(=O)(O)O)nccn2n1.

What is the InChIKey of [3-[(1R,3S,4R)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-4-fluorocyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoate?

The InChIKey is WKSCGKWXEKUXFN-ORUNHXKRSA-N. The full InChI is InChI=1S/C36H45FN7O9P/c1-20-8-21(2)32(29(9-20)53-54(47,48)49)35(3,4)17-31(45)51-19-44-30(39-33-27-12-24(18-50-5)41-43(27)7-6-38-33)13-26(42-44)23-10-25(37)28(11-23)52-34(46)40-36-14-22(15-36)16-36/h6-9,12-13,22-23,25,28H,10-11,14-19H2,1-5H3,(H,38,39)(H,40,46)(H2,47,48,49)/t22?,23-,25+,28-,36?/m0/s1.

What are the key properties of [3-[(1R,3S,4R)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-4-fluorocyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoate?

[3-[(1R,3S,4R)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-4-fluorocyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoate has a molecular weight of 769.77 g/mol, XLogP of 5.64, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1R,3S,4R)-3-(1-bicyclo[1.1.1]pentanylcarbamoyloxy)-4-fluorocyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoate is sourced from PubChem (CID 170107539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).