SCHEMBL12527350

C28H29Cl2F3N4O4 — CID 86762259

IUPAC—
SMILESO=C(N[C@@H]1CC[C@@H](CO)OC1)[C@@H]1NC2(CC(CF)(CF)C2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1ccnc(Cl)c1F
InChIInChI=1S/C28H29Cl2F3N4O4/c29-14-1-4-18-19(7-14)36-25(40)28(18)20(17-5-6-34-23(30)21(17)33)22(37-27(28)10-26(11-27,12-31)13-32)24(39)35-15-2-3-16(8-38)41-9-15/h1,4-7,15-16,20,22,37-38H,2-3,8-13H2,(H,35,39)(H,36,40)/t15-,16+,20+,22-,28-/m1/s1
InChIKeyDSEDOTBBQDOCSZ-JOXBIMCSSA-N
MW613.46 g/mol
LogP3.59
Rot. Bonds6

About SCHEMBL12527350

SCHEMBL12527350 (PubChem CID 86762259) has the molecular formula C28H29Cl2F3N4O4 and a molecular weight of 613.46 g/mol.

Molecular Properties

Compound NameSCHEMBL12527350
PubChem CID86762259
Molecular FormulaC28H29Cl2F3N4O4
Molecular Weight613.46 g/mol
Exact Mass612.15
IUPAC Name—
SMILESO=C(N[C@@H]1CC[C@@H](CO)OC1)[C@@H]1NC2(CC(CF)(CF)C2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1ccnc(Cl)c1F
InChIInChI=1S/C28H29Cl2F3N4O4/c29-14-1-4-18-19(7-14)36-25(40)28(18)20(17-5-6-34-23(30)21(17)33)22(37-27(28)10-26(11-27,12-31)13-32)24(39)35-15-2-3-16(8-38)41-9-15/h1,4-7,15-16,20,22,37-38H,2-3,8-13H2,(H,35,39)(H,36,40)/t15-,16+,20+,22-,28-/m1/s1
InChIKeyDSEDOTBBQDOCSZ-JOXBIMCSSA-N
XLogP3.59
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.46
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 SCHEMBL12527350?
The IUPAC name of SCHEMBL12527350 (CID 86762259) is not available.
What is the SMILES notation for SCHEMBL12527350?
The canonical SMILES for SCHEMBL12527350 is O=C(N[C@@H]1CC[C@@H](CO)OC1)[C@@H]1NC2(CC(CF)(CF)C2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1ccnc(Cl)c1F.
What is the InChIKey of SCHEMBL12527350?
The InChIKey is DSEDOTBBQDOCSZ-JOXBIMCSSA-N. The full InChI is InChI=1S/C28H29Cl2F3N4O4/c29-14-1-4-18-19(7-14)36-25(40)28(18)20(17-5-6-34-23(30)21(17)33)22(37-27(28)10-26(11-27,12-31)13-32)24(39)35-15-2-3-16(8-38)41-9-15/h1,4-7,15-16,20,22,37-38H,2-3,8-13H2,(H,35,39)(H,36,40)/t15-,16+,20+,22-,28-/m1/s1.
What are the key properties of SCHEMBL12527350?
SCHEMBL12527350 has a molecular weight of 613.46 g/mol, XLogP of 3.59, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for SCHEMBL12527350 is sourced from PubChem (CID 86762259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).