bis(phenylmethoxy)phosphoryloxymethyl 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

C46H43F4N6O7P — CID 139533096

IUPACbis(phenylmethoxy)phosphoryloxymethyl 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)OCOP(=O)(OCc1ccccc1)OCc1ccccc1)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C46H43F4N6O7P/c1-4-32-17-12-18-33(5-2)40(32)56-41(37-26-54(21-20-39(37)53-56)44-51-24-34(25-52-44)46(48,49)50)36-23-38(47)43(59-3)42-35(36)19-22-55(42)45(57)60-29-63-64(58,61-27-30-13-8-6-9-14-30)62-28-31-15-10-7-11-16-31/h6-19,22-25H,4-5,20-21,26-29H2,1-3H3
InChIKeyIUHCWQPFCODEMC-UHFFFAOYSA-N
MW898.85 g/mol
LogP10.64
Rot. Bonds15

About bis(phenylmethoxy)phosphoryloxymethyl 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

bis(phenylmethoxy)phosphoryloxymethyl 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 139533096) has the molecular formula C46H43F4N6O7P and a molecular weight of 898.85 g/mol. Its IUPAC name is bis(phenylmethoxy)phosphoryloxymethyl 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 Namebis(phenylmethoxy)phosphoryloxymethyl 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 CID139533096
Molecular FormulaC46H43F4N6O7P
Molecular Weight898.85 g/mol
Exact Mass898.29
IUPAC Namebis(phenylmethoxy)phosphoryloxymethyl 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)OCOP(=O)(OCc1ccccc1)OCc1ccccc1)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C46H43F4N6O7P/c1-4-32-17-12-18-33(5-2)40(32)56-41(37-26-54(21-20-39(37)53-56)44-51-24-34(25-52-44)46(48,49)50)36-23-38(47)43(59-3)42-35(36)19-22-55(42)45(57)60-29-63-64(58,61-27-30-13-8-6-9-14-30)62-28-31-15-10-7-11-16-31/h6-19,22-25H,4-5,20-21,26-29H2,1-3H3
InChIKeyIUHCWQPFCODEMC-UHFFFAOYSA-N
XLogP10.64
TPSA132.06 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.85
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze bis(phenylmethoxy)phosphoryloxymethyl 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(phenylmethoxy)phosphoryloxymethyl 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 bis(phenylmethoxy)phosphoryloxymethyl 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 139533096) is bis(phenylmethoxy)phosphoryloxymethyl 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 bis(phenylmethoxy)phosphoryloxymethyl 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 bis(phenylmethoxy)phosphoryloxymethyl 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)OCOP(=O)(OCc1ccccc1)OCc1ccccc1)CN(c1ncc(C(F)(F)F)cn1)CC2.
What is the InChIKey of bis(phenylmethoxy)phosphoryloxymethyl 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 IUHCWQPFCODEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H43F4N6O7P/c1-4-32-17-12-18-33(5-2)40(32)56-41(37-26-54(21-20-39(37)53-56)44-51-24-34(25-52-44)46(48,49)50)36-23-38(47)43(59-3)42-35(36)19-22-55(42)45(57)60-29-63-64(58,61-27-30-13-8-6-9-14-30)62-28-31-15-10-7-11-16-31/h6-19,22-25H,4-5,20-21,26-29H2,1-3H3.
What are the key properties of bis(phenylmethoxy)phosphoryloxymethyl 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?
bis(phenylmethoxy)phosphoryloxymethyl 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 898.85 g/mol, XLogP of 10.64, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(phenylmethoxy)phosphoryloxymethyl 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 139533096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).