[4-(piperazin-1-ylmethyl)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

C44H44F4N8O5 — CID 139533119

IUPAC[4-(piperazin-1-ylmethyl)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
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCOC(=O)c1ccc(CN3CCNCC3)cc1)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C44H44F4N8O5/c1-4-28-7-6-8-29(5-2)37(28)56-38(34-25-54(17-14-36(34)52-56)42-50-22-31(23-51-42)44(46,47)48)33-21-35(45)40(59-3)39-32(33)13-18-55(39)43(58)61-26-60-41(57)30-11-9-27(10-12-30)24-53-19-15-49-16-20-53/h6-13,18,21-23,49H,4-5,14-17,19-20,24-26H2,1-3H3
InChIKeyFJBIXYJYXKWLJL-UHFFFAOYSA-N
MW840.88 g/mol
LogP7.34
Rot. Bonds11

About [4-(piperazin-1-ylmethyl)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-(piperazin-1-ylmethyl)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 139533119) has the molecular formula C44H44F4N8O5 and a molecular weight of 840.88 g/mol. Its IUPAC name is [4-(piperazin-1-ylmethyl)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-(piperazin-1-ylmethyl)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 CID139533119
Molecular FormulaC44H44F4N8O5
Molecular Weight840.88 g/mol
Exact Mass840.34
IUPAC Name[4-(piperazin-1-ylmethyl)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
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(OC)c3c1ccn3C(=O)OCOC(=O)c1ccc(CN3CCNCC3)cc1)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C44H44F4N8O5/c1-4-28-7-6-8-29(5-2)37(28)56-38(34-25-54(17-14-36(34)52-56)42-50-22-31(23-51-42)44(46,47)48)33-21-35(45)40(59-3)39-32(33)13-18-55(39)43(58)61-26-60-41(57)30-11-9-27(10-12-30)24-53-19-15-49-16-20-53/h6-13,18,21-23,49H,4-5,14-17,19-20,24-26H2,1-3H3
InChIKeyFJBIXYJYXKWLJL-UHFFFAOYSA-N
XLogP7.34
TPSA128.87 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.88
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(piperazin-1-ylmethyl)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-(piperazin-1-ylmethyl)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 139533119) is [4-(piperazin-1-ylmethyl)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-(piperazin-1-ylmethyl)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-(piperazin-1-ylmethyl)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(CN3CCNCC3)cc1)CN(c1ncc(C(F)(F)F)cn1)CC2.
What is the InChIKey of [4-(piperazin-1-ylmethyl)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 FJBIXYJYXKWLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44F4N8O5/c1-4-28-7-6-8-29(5-2)37(28)56-38(34-25-54(17-14-36(34)52-56)42-50-22-31(23-51-42)44(46,47)48)33-21-35(45)40(59-3)39-32(33)13-18-55(39)43(58)61-26-60-41(57)30-11-9-27(10-12-30)24-53-19-15-49-16-20-53/h6-13,18,21-23,49H,4-5,14-17,19-20,24-26H2,1-3H3.
What are the key properties of [4-(piperazin-1-ylmethyl)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-(piperazin-1-ylmethyl)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 840.88 g/mol, XLogP of 7.34, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(piperazin-1-ylmethyl)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 139533119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).