[3-[3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-hydroperoxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate

C34H45FN7O8P — CID 169142262

IUPAC[3-[3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-hydroperoxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate
SMILESCOCc1cc2c(Nc3cc(C4CC(F)C(OC(=O)NC(C)C)C4)nn3COC(=O)CC(C)(C)c3c(C)cc(C)cc3OPOO)nccn2n1
InChIInChI=1S/C34H45FN7O8P/c1-19(2)37-33(44)48-27-13-22(12-24(27)35)25-15-29(38-32-26-14-23(17-46-7)39-41(26)9-8-36-32)42(40-25)18-47-30(43)16-34(5,6)31-21(4)10-20(3)11-28(31)49-51-50-45/h8-11,14-15,19,22,24,27,45,51H,12-13,16-18H2,1-7H3,(H,36,38)(H,37,44)
InChIKeyROJRMCGWJXQPCP-UHFFFAOYSA-N
MW729.75 g/mol
LogP6.40
Rot. Bonds15

About [3-[3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-hydroperoxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate

[3-[3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-hydroperoxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate (PubChem CID 169142262) has the molecular formula C34H45FN7O8P and a molecular weight of 729.75 g/mol. Its IUPAC name is [3-[3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-hydroperoxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[3-[3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-hydroperoxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate
PubChem CID169142262
Molecular FormulaC34H45FN7O8P
Molecular Weight729.75 g/mol
Exact Mass729.31
IUPAC Name[3-[3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-hydroperoxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate
SMILESCOCc1cc2c(Nc3cc(C4CC(F)C(OC(=O)NC(C)C)C4)nn3COC(=O)CC(C)(C)c3c(C)cc(C)cc3OPOO)nccn2n1
InChIInChI=1S/C34H45FN7O8P/c1-19(2)37-33(44)48-27-13-22(12-24(27)35)25-15-29(38-32-26-14-23(17-46-7)39-41(26)9-8-36-32)42(40-25)18-47-30(43)16-34(5,6)31-21(4)10-20(3)11-28(31)49-51-50-45/h8-11,14-15,19,22,24,27,45,51H,12-13,16-18H2,1-7H3,(H,36,38)(H,37,44)
InChIKeyROJRMCGWJXQPCP-UHFFFAOYSA-N
XLogP6.40
TPSA172.59 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.75
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-hydroperoxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The IUPAC name of [3-[3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-hydroperoxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate (CID 169142262) is [3-[3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-hydroperoxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate.
What is the SMILES notation for [3-[3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-hydroperoxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The canonical SMILES for [3-[3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-hydroperoxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate is COCc1cc2c(Nc3cc(C4CC(F)C(OC(=O)NC(C)C)C4)nn3COC(=O)CC(C)(C)c3c(C)cc(C)cc3OPOO)nccn2n1.
What is the InChIKey of [3-[3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-hydroperoxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
The InChIKey is ROJRMCGWJXQPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45FN7O8P/c1-19(2)37-33(44)48-27-13-22(12-24(27)35)25-15-29(38-32-26-14-23(17-46-7)39-41(26)9-8-36-32)42(40-25)18-47-30(43)16-34(5,6)31-21(4)10-20(3)11-28(31)49-51-50-45/h8-11,14-15,19,22,24,27,45,51H,12-13,16-18H2,1-7H3,(H,36,38)(H,37,44).
What are the key properties of [3-[3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-hydroperoxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate?
[3-[3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-hydroperoxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate has a molecular weight of 729.75 g/mol, XLogP of 6.40, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2-hydroperoxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate is sourced from PubChem (CID 169142262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).