[4-[bis(phenylmethoxy)phosphoryloxymethyl]benzoyl]oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate

C54H49F4N6O9P — CID 139533057

About [4-[bis(phenylmethoxy)phosphoryloxymethyl]benzoyl]oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate

[4-[bis(phenylmethoxy)phosphoryloxymethyl]benzoyl]oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate (PubChem CID 139533057) has the molecular formula C54H49F4N6O9P and a molecular weight of 1032.98 g/mol. Its IUPAC name is [4-[bis(phenylmethoxy)phosphoryloxymethyl]benzoyl]oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate.

Molecular Properties

• Compound Name: [4-[bis(phenylmethoxy)phosphoryloxymethyl]benzoyl]oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate
• PubChem CID: 139533057
• Molecular Formula: C54H49F4N6O9P
• Molecular Weight: 1032.98 g/mol
• Exact Mass: 1032.32
• IUPAC Name: [4-[bis(phenylmethoxy)phosphoryloxymethyl]benzoyl]oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCOC(=O)c1ccc(COP(=O)(OCc3ccccc3)OCc3ccccc3)cc1)CN(c1ncc(C(F)(F)F)cn1)CC2
• InChI: InChI=1S/C54H49F4N6O9P/c1-4-38-17-12-18-39(5-2)47(38)64-48(44-30-62(25-24-46(44)61-64)52-59-28-41(29-60-52)54(56,57)58)43-27-45(55)50(68-3)49-42(43)23-26-63(49)53(66)70-34-69-51(65)40-21-19-37(20-22-40)33-73-74(67,71-31-35-13-8-6-9-14-35)72-32-36-15-10-7-11-16-36/h6-23,26-29H,4-5,24-25,30-34H2,1-3H3
• InChIKey: VYWJTZIZQOLIHL-UHFFFAOYSA-N
• XLogP: 12.00
• TPSA: 158.36 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.98
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[bis(phenylmethoxy)phosphoryloxymethyl]benzoyl]oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate?

The IUPAC name of [4-[bis(phenylmethoxy)phosphoryloxymethyl]benzoyl]oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate (CID 139533057) is [4-[bis(phenylmethoxy)phosphoryloxymethyl]benzoyl]oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate.

What is the SMILES notation for [4-[bis(phenylmethoxy)phosphoryloxymethyl]benzoyl]oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate?

The canonical SMILES for [4-[bis(phenylmethoxy)phosphoryloxymethyl]benzoyl]oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCOC(=O)c1ccc(COP(=O)(OCc3ccccc3)OCc3ccccc3)cc1)CN(c1ncc(C(F)(F)F)cn1)CC2.

What is the InChIKey of [4-[bis(phenylmethoxy)phosphoryloxymethyl]benzoyl]oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate?

The InChIKey is VYWJTZIZQOLIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H49F4N6O9P/c1-4-38-17-12-18-39(5-2)47(38)64-48(44-30-62(25-24-46(44)61-64)52-59-28-41(29-60-52)54(56,57)58)43-27-45(55)50(68-3)49-42(43)23-26-63(49)53(66)70-34-69-51(65)40-21-19-37(20-22-40)33-73-74(67,71-31-35-13-8-6-9-14-35)72-32-36-15-10-7-11-16-36/h6-23,26-29H,4-5,24-25,30-34H2,1-3H3.

What are the key properties of [4-[bis(phenylmethoxy)phosphoryloxymethyl]benzoyl]oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate?

[4-[bis(phenylmethoxy)phosphoryloxymethyl]benzoyl]oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate has a molecular weight of 1032.98 g/mol, XLogP of 12.00, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[bis(phenylmethoxy)phosphoryloxymethyl]benzoyl]oxymethyl 4-[2-(2,6-diethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-6-fluoro-7-methoxyindole-1-carboxylate is sourced from PubChem (CID 139533057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).