(4-formylbenzoyl)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

C40H34F4N6O6 — CID 139533104

IUPAC(4-formylbenzoyl)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(C=O)cc1)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C40H34F4N6O6/c1-4-24-7-6-8-25(5-2)33(24)50-34(30-20-48(15-14-32(30)47-50)38-45-18-27(19-46-38)40(42,43)44)29-17-31(41)36(54-3)35-28(29)13-16-49(35)39(53)56-22-55-37(52)26-11-9-23(21-51)10-12-26/h6-13,16-19,21H,4-5,14-15,20,22H2,1-3H3
InChIKeyAUZZARITXNKVOF-UHFFFAOYSA-N
MW770.74 g/mol
LogP7.75
Rot. Bonds10

About (4-formylbenzoyl)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-formylbenzoyl)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 139533104) has the molecular formula C40H34F4N6O6 and a molecular weight of 770.74 g/mol. Its IUPAC name is (4-formylbenzoyl)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-formylbenzoyl)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 CID139533104
Molecular FormulaC40H34F4N6O6
Molecular Weight770.74 g/mol
Exact Mass770.25
IUPAC Name(4-formylbenzoyl)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(C=O)cc1)CN(c1ncc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C40H34F4N6O6/c1-4-24-7-6-8-25(5-2)33(24)50-34(30-20-48(15-14-32(30)47-50)38-45-18-27(19-46-38)40(42,43)44)29-17-31(41)36(54-3)35-28(29)13-16-49(35)39(53)56-22-55-37(52)26-11-9-23(21-51)10-12-26/h6-13,16-19,21H,4-5,14-15,20,22H2,1-3H3
InChIKeyAUZZARITXNKVOF-UHFFFAOYSA-N
XLogP7.75
TPSA130.67 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.74
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-formylbenzoyl)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-formylbenzoyl)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 139533104) is (4-formylbenzoyl)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-formylbenzoyl)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-formylbenzoyl)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(C=O)cc1)CN(c1ncc(C(F)(F)F)cn1)CC2.
What is the InChIKey of (4-formylbenzoyl)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 AUZZARITXNKVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34F4N6O6/c1-4-24-7-6-8-25(5-2)33(24)50-34(30-20-48(15-14-32(30)47-50)38-45-18-27(19-46-38)40(42,43)44)29-17-31(41)36(54-3)35-28(29)13-16-49(35)39(53)56-22-55-37(52)26-11-9-23(21-51)10-12-26/h6-13,16-19,21H,4-5,14-15,20,22H2,1-3H3.
What are the key properties of (4-formylbenzoyl)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-formylbenzoyl)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 770.74 g/mol, XLogP of 7.75, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylbenzoyl)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 139533104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).