[5-bis(phenylmethoxy)phosphoryloxy-3,3-dimethylpentanoyl]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

C53H55F4N6O9P — CID 139533246

IUPAC[5-bis(phenylmethoxy)phosphoryloxy-3,3-dimethylpentanoyl]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
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCOC(=O)CC(C)(C)CCOP(=O)(OCc1ccccc1)OCc1ccccc1)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C53H55F4N6O9P/c1-6-37-19-14-20-38(7-2)46(37)63-47(42-31-61(24-22-44(42)60-63)50-58-29-39(30-59-50)53(55,56)57)41-27-43(54)49(67-5)48-40(41)21-25-62(48)51(65)69-34-68-45(64)28-52(3,4)23-26-70-73(66,71-32-35-15-10-8-11-16-35)72-33-36-17-12-9-13-18-36/h8-21,25,27,29-30H,6-7,22-24,26,28,31-34H2,1-5H3
InChIKeyBYRLXDLIXZRIGC-UHFFFAOYSA-N
MW1027.02 g/mol
LogP11.99
Rot. Bonds20

About [5-bis(phenylmethoxy)phosphoryloxy-3,3-dimethylpentanoyl]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

[5-bis(phenylmethoxy)phosphoryloxy-3,3-dimethylpentanoyl]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 139533246) has the molecular formula C53H55F4N6O9P and a molecular weight of 1027.02 g/mol. Its IUPAC name is [5-bis(phenylmethoxy)phosphoryloxy-3,3-dimethylpentanoyl]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[5-bis(phenylmethoxy)phosphoryloxy-3,3-dimethylpentanoyl]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 CID139533246
Molecular FormulaC53H55F4N6O9P
Molecular Weight1027.02 g/mol
Exact Mass1026.37
IUPAC Name[5-bis(phenylmethoxy)phosphoryloxy-3,3-dimethylpentanoyl]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
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCOC(=O)CC(C)(C)CCOP(=O)(OCc1ccccc1)OCc1ccccc1)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C53H55F4N6O9P/c1-6-37-19-14-20-38(7-2)46(37)63-47(42-31-61(24-22-44(42)60-63)50-58-29-39(30-59-50)53(55,56)57)41-27-43(54)49(67-5)48-40(41)21-25-62(48)51(65)69-34-68-45(64)28-52(3,4)23-26-70-73(66,71-32-35-15-10-8-11-16-35)72-33-36-17-12-9-13-18-36/h8-21,25,27,29-30H,6-7,22-24,26,28,31-34H2,1-5H3
InChIKeyBYRLXDLIXZRIGC-UHFFFAOYSA-N
XLogP11.99
TPSA158.36 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.02
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-bis(phenylmethoxy)phosphoryloxy-3,3-dimethylpentanoyl]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 [5-bis(phenylmethoxy)phosphoryloxy-3,3-dimethylpentanoyl]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 139533246) is [5-bis(phenylmethoxy)phosphoryloxy-3,3-dimethylpentanoyl]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 [5-bis(phenylmethoxy)phosphoryloxy-3,3-dimethylpentanoyl]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 [5-bis(phenylmethoxy)phosphoryloxy-3,3-dimethylpentanoyl]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)CC(C)(C)CCOP(=O)(OCc1ccccc1)OCc1ccccc1)CN(c1ncc(C(F)(F)F)cn1)CC2.
What is the InChIKey of [5-bis(phenylmethoxy)phosphoryloxy-3,3-dimethylpentanoyl]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 BYRLXDLIXZRIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H55F4N6O9P/c1-6-37-19-14-20-38(7-2)46(37)63-47(42-31-61(24-22-44(42)60-63)50-58-29-39(30-59-50)53(55,56)57)41-27-43(54)49(67-5)48-40(41)21-25-62(48)51(65)69-34-68-45(64)28-52(3,4)23-26-70-73(66,71-32-35-15-10-8-11-16-35)72-33-36-17-12-9-13-18-36/h8-21,25,27,29-30H,6-7,22-24,26,28,31-34H2,1-5H3.
What are the key properties of [5-bis(phenylmethoxy)phosphoryloxy-3,3-dimethylpentanoyl]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?
[5-bis(phenylmethoxy)phosphoryloxy-3,3-dimethylpentanoyl]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 1027.02 g/mol, XLogP of 11.99, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bis(phenylmethoxy)phosphoryloxy-3,3-dimethylpentanoyl]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 139533246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).