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

C35H45FN7O9P — CID 170107506

IUPAC[3-[(1S,3S,4R)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]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)NC5(C)CC5)C4)nn3COC(=O)CC(C)(C)c3c(C)cc(C)cc3OP(=O)(O)O)nccn2n1
InChIInChI=1S/C35H45FN7O9P/c1-20-11-21(2)31(28(12-20)52-53(46,47)48)34(3,4)17-30(44)50-19-43-29(38-32-26-15-23(18-49-6)40-42(26)10-9-37-32)16-25(41-43)22-13-24(36)27(14-22)51-33(45)39-35(5)7-8-35/h9-12,15-16,22,24,27H,7-8,13-14,17-19H2,1-6H3,(H,37,38)(H,39,45)(H2,46,47,48)/t22-,24+,27-/m1/s1
InChIKeyHUMLRYCZIQLEAJ-RWCIVJTCSA-N
MW757.76 g/mol
LogP5.64
Rot. Bonds14

About [3-[(1S,3S,4R)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]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-[(1-methylcyclopropyl)carbamoyloxy]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 170107506) has the molecular formula C35H45FN7O9P and a molecular weight of 757.76 g/mol. Its IUPAC name is [3-[(1S,3S,4R)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]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-[(1-methylcyclopropyl)carbamoyloxy]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 CID170107506
Molecular FormulaC35H45FN7O9P
Molecular Weight757.76 g/mol
Exact Mass757.30
IUPAC Name[3-[(1S,3S,4R)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]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)NC5(C)CC5)C4)nn3COC(=O)CC(C)(C)c3c(C)cc(C)cc3OP(=O)(O)O)nccn2n1
InChIInChI=1S/C35H45FN7O9P/c1-20-11-21(2)31(28(12-20)52-53(46,47)48)34(3,4)17-30(44)50-19-43-29(38-32-26-15-23(18-49-6)40-42(26)10-9-37-32)16-25(41-43)22-13-24(36)27(14-22)51-33(45)39-35(5)7-8-35/h9-12,15-16,22,24,27H,7-8,13-14,17-19H2,1-6H3,(H,37,38)(H,39,45)(H2,46,47,48)/t22-,24+,27-/m1/s1
InChIKeyHUMLRYCZIQLEAJ-RWCIVJTCSA-N
XLogP5.64
TPSA200.66 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.76
LogP ≤ 55.64
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-[(1-methylcyclopropyl)carbamoyloxy]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-[(1-methylcyclopropyl)carbamoyloxy]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 170107506) is [3-[(1S,3S,4R)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]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-[(1-methylcyclopropyl)carbamoyloxy]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-[(1-methylcyclopropyl)carbamoyloxy]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)NC5(C)CC5)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-[(1-methylcyclopropyl)carbamoyloxy]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 HUMLRYCZIQLEAJ-RWCIVJTCSA-N. The full InChI is InChI=1S/C35H45FN7O9P/c1-20-11-21(2)31(28(12-20)52-53(46,47)48)34(3,4)17-30(44)50-19-43-29(38-32-26-15-23(18-49-6)40-42(26)10-9-37-32)16-25(41-43)22-13-24(36)27(14-22)51-33(45)39-35(5)7-8-35/h9-12,15-16,22,24,27H,7-8,13-14,17-19H2,1-6H3,(H,37,38)(H,39,45)(H2,46,47,48)/t22-,24+,27-/m1/s1.
What are the key properties of [3-[(1S,3S,4R)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]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-[(1-methylcyclopropyl)carbamoyloxy]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 757.76 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,3S,4R)-3-fluoro-4-[(1-methylcyclopropyl)carbamoyloxy]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 170107506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).