SCHEMBL13452920

C42H41Cl2F3N4O5 — CID 86762260

IUPAC—
SMILESO=C(N[C@@H]1CC[C@@H](CO)OC1)[C@H]1[C@H](c2ccnc(Cl)c2F)C2(C(=O)Nc3cc(Cl)ccc32)C2(CC(CF)(CF)C2)N1[C@H](c1ccccc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C42H41Cl2F3N4O5/c43-26-11-14-30-31(17-26)50-39(55)42(30)32(29-15-16-48-37(44)33(29)47)35(38(54)49-27-12-13-28(18-52)56-19-27)51(41(42)20-40(21-41,22-45)23-46)34(24-7-3-1-4-8-24)36(53)25-9-5-2-6-10-25/h1-11,14-17,27-28,32,34-36,52-53H,12-13,18-23H2,(H,49,54)(H,50,55)/t27-,28+,32+,34-,35-,36+,42?/m1/s1
InChIKeyAPMSHOPCXKABIN-GJPXQIOLSA-N
MW809.71 g/mol
LogP6.77
Rot. Bonds10

About SCHEMBL13452920

SCHEMBL13452920 (PubChem CID 86762260) has the molecular formula C42H41Cl2F3N4O5 and a molecular weight of 809.71 g/mol.

Molecular Properties

Compound NameSCHEMBL13452920
PubChem CID86762260
Molecular FormulaC42H41Cl2F3N4O5
Molecular Weight809.71 g/mol
Exact Mass808.24
IUPAC Name—
SMILESO=C(N[C@@H]1CC[C@@H](CO)OC1)[C@H]1[C@H](c2ccnc(Cl)c2F)C2(C(=O)Nc3cc(Cl)ccc32)C2(CC(CF)(CF)C2)N1[C@H](c1ccccc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C42H41Cl2F3N4O5/c43-26-11-14-30-31(17-26)50-39(55)42(30)32(29-15-16-48-37(44)33(29)47)35(38(54)49-27-12-13-28(18-52)56-19-27)51(41(42)20-40(21-41,22-45)23-46)34(24-7-3-1-4-8-24)36(53)25-9-5-2-6-10-25/h1-11,14-17,27-28,32,34-36,52-53H,12-13,18-23H2,(H,49,54)(H,50,55)/t27-,28+,32+,34-,35-,36+,42?/m1/s1
InChIKeyAPMSHOPCXKABIN-GJPXQIOLSA-N
XLogP6.77
TPSA124.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.71
LogP ≤ 56.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of SCHEMBL13452920?
The IUPAC name of SCHEMBL13452920 (CID 86762260) is not available.
What is the SMILES notation for SCHEMBL13452920?
The canonical SMILES for SCHEMBL13452920 is O=C(N[C@@H]1CC[C@@H](CO)OC1)[C@H]1[C@H](c2ccnc(Cl)c2F)C2(C(=O)Nc3cc(Cl)ccc32)C2(CC(CF)(CF)C2)N1[C@H](c1ccccc1)[C@@H](O)c1ccccc1.
What is the InChIKey of SCHEMBL13452920?
The InChIKey is APMSHOPCXKABIN-GJPXQIOLSA-N. The full InChI is InChI=1S/C42H41Cl2F3N4O5/c43-26-11-14-30-31(17-26)50-39(55)42(30)32(29-15-16-48-37(44)33(29)47)35(38(54)49-27-12-13-28(18-52)56-19-27)51(41(42)20-40(21-41,22-45)23-46)34(24-7-3-1-4-8-24)36(53)25-9-5-2-6-10-25/h1-11,14-17,27-28,32,34-36,52-53H,12-13,18-23H2,(H,49,54)(H,50,55)/t27-,28+,32+,34-,35-,36+,42?/m1/s1.
What are the key properties of SCHEMBL13452920?
SCHEMBL13452920 has a molecular weight of 809.71 g/mol, XLogP of 6.77, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for SCHEMBL13452920 is sourced from PubChem (CID 86762260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).