dibenzyl [(3S)-3-[3-[3-(difluoromethoxy)-4-[[(2S)-2-fluorocyclopropyl]carbamoyl]-5-methoxyphenyl]-6-methylimidazo[1,2-b]pyridazin-7-yl]oxy-2-methylbutan-2-yl] phosphate

C38H40F3N4O8P — CID 176956416

IUPACdibenzyl [(3S)-3-[3-[3-(difluoromethoxy)-4-[[(2S)-2-fluorocyclopropyl]carbamoyl]-5-methoxyphenyl]-6-methylimidazo[1,2-b]pyridazin-7-yl]oxy-2-methylbutan-2-yl] phosphate
SMILESCOc1cc(-c2cnc3cc(O[C@@H](C)C(C)(C)OP(=O)(OCc4ccccc4)OCc4ccccc4)c(C)nn23)cc(OC(F)F)c1C(=O)NC1C[C@@H]1F
InChIInChI=1S/C38H40F3N4O8P/c1-23-31(51-24(2)38(3,4)53-54(47,49-21-25-12-8-6-9-13-25)50-22-26-14-10-7-11-15-26)19-34-42-20-30(45(34)44-23)27-16-32(48-5)35(33(17-27)52-37(40)41)36(46)43-29-18-28(29)39/h6-17,19-20,24,28-29,37H,18,21-22H2,1-5H3,(H,43,46)/t24-,28-,29?/m0/s1
InChIKeyRYTNQMOCLLLPSL-QXXDYXCYSA-N
MW768.73 g/mol
LogP8.26
Rot. Bonds17

About dibenzyl [(3S)-3-[3-[3-(difluoromethoxy)-4-[[(2S)-2-fluorocyclopropyl]carbamoyl]-5-methoxyphenyl]-6-methylimidazo[1,2-b]pyridazin-7-yl]oxy-2-methylbutan-2-yl] phosphate

dibenzyl [(3S)-3-[3-[3-(difluoromethoxy)-4-[[(2S)-2-fluorocyclopropyl]carbamoyl]-5-methoxyphenyl]-6-methylimidazo[1,2-b]pyridazin-7-yl]oxy-2-methylbutan-2-yl] phosphate (PubChem CID 176956416) has the molecular formula C38H40F3N4O8P and a molecular weight of 768.73 g/mol. Its IUPAC name is dibenzyl [(3S)-3-[3-[3-(difluoromethoxy)-4-[[(2S)-2-fluorocyclopropyl]carbamoyl]-5-methoxyphenyl]-6-methylimidazo[1,2-b]pyridazin-7-yl]oxy-2-methylbutan-2-yl] phosphate.

Molecular Properties

Compound Namedibenzyl [(3S)-3-[3-[3-(difluoromethoxy)-4-[[(2S)-2-fluorocyclopropyl]carbamoyl]-5-methoxyphenyl]-6-methylimidazo[1,2-b]pyridazin-7-yl]oxy-2-methylbutan-2-yl] phosphate
PubChem CID176956416
Molecular FormulaC38H40F3N4O8P
Molecular Weight768.73 g/mol
Exact Mass768.25
IUPAC Namedibenzyl [(3S)-3-[3-[3-(difluoromethoxy)-4-[[(2S)-2-fluorocyclopropyl]carbamoyl]-5-methoxyphenyl]-6-methylimidazo[1,2-b]pyridazin-7-yl]oxy-2-methylbutan-2-yl] phosphate
SMILESCOc1cc(-c2cnc3cc(O[C@@H](C)C(C)(C)OP(=O)(OCc4ccccc4)OCc4ccccc4)c(C)nn23)cc(OC(F)F)c1C(=O)NC1C[C@@H]1F
InChIInChI=1S/C38H40F3N4O8P/c1-23-31(51-24(2)38(3,4)53-54(47,49-21-25-12-8-6-9-13-25)50-22-26-14-10-7-11-15-26)19-34-42-20-30(45(34)44-23)27-16-32(48-5)35(33(17-27)52-37(40)41)36(46)43-29-18-28(29)39/h6-17,19-20,24,28-29,37H,18,21-22H2,1-5H3,(H,43,46)/t24-,28-,29?/m0/s1
InChIKeyRYTNQMOCLLLPSL-QXXDYXCYSA-N
XLogP8.26
TPSA131.74 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.73
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibenzyl [(3S)-3-[3-[3-(difluoromethoxy)-4-[[(2S)-2-fluorocyclopropyl]carbamoyl]-5-methoxyphenyl]-6-methylimidazo[1,2-b]pyridazin-7-yl]oxy-2-methylbutan-2-yl] phosphate?
The IUPAC name of dibenzyl [(3S)-3-[3-[3-(difluoromethoxy)-4-[[(2S)-2-fluorocyclopropyl]carbamoyl]-5-methoxyphenyl]-6-methylimidazo[1,2-b]pyridazin-7-yl]oxy-2-methylbutan-2-yl] phosphate (CID 176956416) is dibenzyl [(3S)-3-[3-[3-(difluoromethoxy)-4-[[(2S)-2-fluorocyclopropyl]carbamoyl]-5-methoxyphenyl]-6-methylimidazo[1,2-b]pyridazin-7-yl]oxy-2-methylbutan-2-yl] phosphate.
What is the SMILES notation for dibenzyl [(3S)-3-[3-[3-(difluoromethoxy)-4-[[(2S)-2-fluorocyclopropyl]carbamoyl]-5-methoxyphenyl]-6-methylimidazo[1,2-b]pyridazin-7-yl]oxy-2-methylbutan-2-yl] phosphate?
The canonical SMILES for dibenzyl [(3S)-3-[3-[3-(difluoromethoxy)-4-[[(2S)-2-fluorocyclopropyl]carbamoyl]-5-methoxyphenyl]-6-methylimidazo[1,2-b]pyridazin-7-yl]oxy-2-methylbutan-2-yl] phosphate is COc1cc(-c2cnc3cc(O[C@@H](C)C(C)(C)OP(=O)(OCc4ccccc4)OCc4ccccc4)c(C)nn23)cc(OC(F)F)c1C(=O)NC1C[C@@H]1F.
What is the InChIKey of dibenzyl [(3S)-3-[3-[3-(difluoromethoxy)-4-[[(2S)-2-fluorocyclopropyl]carbamoyl]-5-methoxyphenyl]-6-methylimidazo[1,2-b]pyridazin-7-yl]oxy-2-methylbutan-2-yl] phosphate?
The InChIKey is RYTNQMOCLLLPSL-QXXDYXCYSA-N. The full InChI is InChI=1S/C38H40F3N4O8P/c1-23-31(51-24(2)38(3,4)53-54(47,49-21-25-12-8-6-9-13-25)50-22-26-14-10-7-11-15-26)19-34-42-20-30(45(34)44-23)27-16-32(48-5)35(33(17-27)52-37(40)41)36(46)43-29-18-28(29)39/h6-17,19-20,24,28-29,37H,18,21-22H2,1-5H3,(H,43,46)/t24-,28-,29?/m0/s1.
What are the key properties of dibenzyl [(3S)-3-[3-[3-(difluoromethoxy)-4-[[(2S)-2-fluorocyclopropyl]carbamoyl]-5-methoxyphenyl]-6-methylimidazo[1,2-b]pyridazin-7-yl]oxy-2-methylbutan-2-yl] phosphate?
dibenzyl [(3S)-3-[3-[3-(difluoromethoxy)-4-[[(2S)-2-fluorocyclopropyl]carbamoyl]-5-methoxyphenyl]-6-methylimidazo[1,2-b]pyridazin-7-yl]oxy-2-methylbutan-2-yl] phosphate has a molecular weight of 768.73 g/mol, XLogP of 8.26, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [(3S)-3-[3-[3-(difluoromethoxy)-4-[[(2S)-2-fluorocyclopropyl]carbamoyl]-5-methoxyphenyl]-6-methylimidazo[1,2-b]pyridazin-7-yl]oxy-2-methylbutan-2-yl] phosphate is sourced from PubChem (CID 176956416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).