[2-(dimethylamino)acetyl]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

C36H37F4N7O5 — CID 139533113

IUPAC[2-(dimethylamino)acetyl]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)CN(C)C)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C36H37F4N7O5/c1-6-21-9-8-10-22(7-2)30(21)47-31(26-18-45(13-12-28(26)43-47)34-41-16-23(17-42-34)36(38,39)40)25-15-27(37)33(50-5)32-24(25)11-14-46(32)35(49)52-20-51-29(48)19-44(3)4/h8-11,14-17H,6-7,12-13,18-20H2,1-5H3
InChIKeyWPKIRUJIULJDMJ-UHFFFAOYSA-N
MW723.73 g/mol
LogP6.18
Rot. Bonds10

About [2-(dimethylamino)acetyl]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

[2-(dimethylamino)acetyl]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 139533113) has the molecular formula C36H37F4N7O5 and a molecular weight of 723.73 g/mol. Its IUPAC name is [2-(dimethylamino)acetyl]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[2-(dimethylamino)acetyl]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 CID139533113
Molecular FormulaC36H37F4N7O5
Molecular Weight723.73 g/mol
Exact Mass723.28
IUPAC Name[2-(dimethylamino)acetyl]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)CN(C)C)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C36H37F4N7O5/c1-6-21-9-8-10-22(7-2)30(21)47-31(26-18-45(13-12-28(26)43-47)34-41-16-23(17-42-34)36(38,39)40)25-15-27(37)33(50-5)32-24(25)11-14-46(32)35(49)52-20-51-29(48)19-44(3)4/h8-11,14-17H,6-7,12-13,18-20H2,1-5H3
InChIKeyWPKIRUJIULJDMJ-UHFFFAOYSA-N
XLogP6.18
TPSA116.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.73
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [2-(dimethylamino)acetyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)acetyl]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 [2-(dimethylamino)acetyl]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 139533113) is [2-(dimethylamino)acetyl]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 [2-(dimethylamino)acetyl]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 [2-(dimethylamino)acetyl]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)CN(C)C)CN(c1ncc(C(F)(F)F)cn1)CC2.
What is the InChIKey of [2-(dimethylamino)acetyl]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 WPKIRUJIULJDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F4N7O5/c1-6-21-9-8-10-22(7-2)30(21)47-31(26-18-45(13-12-28(26)43-47)34-41-16-23(17-42-34)36(38,39)40)25-15-27(37)33(50-5)32-24(25)11-14-46(32)35(49)52-20-51-29(48)19-44(3)4/h8-11,14-17H,6-7,12-13,18-20H2,1-5H3.
What are the key properties of [2-(dimethylamino)acetyl]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?
[2-(dimethylamino)acetyl]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 723.73 g/mol, XLogP of 6.18, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)acetyl]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 139533113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).