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

C34H45FN7O9P — CID 170107468

IUPAC[3-[(1S,3S,4R)-3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-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)NC(C)C)C4)nn3COC(=O)CC(C)(C)c3c(C)cc(C)cc3OP(=O)(O)O)nccn2n1
InChIInChI=1S/C34H45FN7O9P/c1-19(2)37-33(44)50-27-13-22(12-24(27)35)25-15-29(38-32-26-14-23(17-48-7)39-41(26)9-8-36-32)42(40-25)18-49-30(43)16-34(5,6)31-21(4)10-20(3)11-28(31)51-52(45,46)47/h8-11,14-15,19,22,24,27H,12-13,16-18H2,1-7H3,(H,36,38)(H,37,44)(H2,45,46,47)/t22-,24+,27-/m1/s1
InChIKeyVCJYCOPUOFNZLJ-RWCIVJTCSA-N
MW745.75 g/mol
LogP5.49
Rot. Bonds14

About [3-[(1S,3S,4R)-3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-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,3S,4R)-3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-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 170107468) has the molecular formula C34H45FN7O9P and a molecular weight of 745.75 g/mol. Its IUPAC name is [3-[(1S,3S,4R)-3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-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,3S,4R)-3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoate
PubChem CID170107468
Molecular FormulaC34H45FN7O9P
Molecular Weight745.75 g/mol
Exact Mass745.30
IUPAC Name[3-[(1S,3S,4R)-3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-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)NC(C)C)C4)nn3COC(=O)CC(C)(C)c3c(C)cc(C)cc3OP(=O)(O)O)nccn2n1
InChIInChI=1S/C34H45FN7O9P/c1-19(2)37-33(44)50-27-13-22(12-24(27)35)25-15-29(38-32-26-14-23(17-48-7)39-41(26)9-8-36-32)42(40-25)18-49-30(43)16-34(5,6)31-21(4)10-20(3)11-28(31)51-52(45,46)47/h8-11,14-15,19,22,24,27H,12-13,16-18H2,1-7H3,(H,36,38)(H,37,44)(H2,45,46,47)/t22-,24+,27-/m1/s1
InChIKeyVCJYCOPUOFNZLJ-RWCIVJTCSA-N
XLogP5.49
TPSA200.66 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.75
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(1S,3S,4R)-3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-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,3S,4R)-3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-5-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]pyrazol-1-yl]methyl 3-(2,4-dimethyl-6-phosphonooxyphenyl)-3-methylbutanoate (CID 170107468) is [3-[(1S,3S,4R)-3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-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,3S,4R)-3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-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,3S,4R)-3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-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)NC(C)C)C4)nn3COC(=O)CC(C)(C)c3c(C)cc(C)cc3OP(=O)(O)O)nccn2n1.
What is the InChIKey of [3-[(1S,3S,4R)-3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-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 VCJYCOPUOFNZLJ-RWCIVJTCSA-N. The full InChI is InChI=1S/C34H45FN7O9P/c1-19(2)37-33(44)50-27-13-22(12-24(27)35)25-15-29(38-32-26-14-23(17-48-7)39-41(26)9-8-36-32)42(40-25)18-49-30(43)16-34(5,6)31-21(4)10-20(3)11-28(31)51-52(45,46)47/h8-11,14-15,19,22,24,27H,12-13,16-18H2,1-7H3,(H,36,38)(H,37,44)(H2,45,46,47)/t22-,24+,27-/m1/s1.
What are the key properties of [3-[(1S,3S,4R)-3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-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,3S,4R)-3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-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 745.75 g/mol, XLogP of 5.49, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S,3S,4R)-3-fluoro-4-(propan-2-ylcarbamoyloxy)cyclopentyl]-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 170107468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).