[3-[(1S,3R,4S)-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 170107582

IUPAC[3-[(1S,3R,4S)-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
SMILESCOCc1cc2c(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
InChIInChI=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?/m1/s1
InChIKeyWKSCGKWXEKUXFN-UZWQMKGYSA-N
MW769.77 g/mol
LogP5.64
Rot. Bonds14

About [3-[(1S,3R,4S)-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-[(1S,3R,4S)-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 170107582) has the molecular formula C36H45FN7O9P and a molecular weight of 769.77 g/mol. Its IUPAC name is [3-[(1S,3R,4S)-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-[(1S,3R,4S)-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 CID170107582
Molecular FormulaC36H45FN7O9P
Molecular Weight769.77 g/mol
Exact Mass769.30
IUPAC Name[3-[(1S,3R,4S)-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
SMILESCOCc1cc2c(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
InChIInChI=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?/m1/s1
InChIKeyWKSCGKWXEKUXFN-UZWQMKGYSA-N
XLogP5.64
TPSA200.66 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.77
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [3-[(1S,3R,4S)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(1S,3R,4S)-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-[(1S,3R,4S)-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 170107582) is [3-[(1S,3R,4S)-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-[(1S,3R,4S)-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-[(1S,3R,4S)-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-[(1S,3R,4S)-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-UZWQMKGYSA-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?/m1/s1.
What are the key properties of [3-[(1S,3R,4S)-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-[(1S,3R,4S)-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-[(1S,3R,4S)-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 170107582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).