CID 88931123

C35H30Cl2F3N3O2 — CID 88931123

IUPAC—
SMILESO=C1Nc2cc(Cl)ccc2C12[C@@H](c1ccnc(Cl)c1F)CN([C@H](c1ccccc1)C(O)c1ccccc1)C21CC(CF)(CF)C1
InChIInChI=1S/C35H30Cl2F3N3O2/c36-23-11-12-25-27(15-23)42-32(45)35(25)26(24-13-14-41-31(37)28(24)40)16-43(34(35)17-33(18-34,19-38)20-39)29(21-7-3-1-4-8-21)30(44)22-9-5-2-6-10-22/h1-15,26,29-30,44H,16-20H2,(H,42,45)/t26-,29-,30?,35?/m1/s1
InChIKeyNWUUIPNUSVOHKY-NXBHAYEPSA-N
MW652.54 g/mol
LogP7.75
Rot. Bonds7

About CID 88931123

CID 88931123 (PubChem CID 88931123) has the molecular formula C35H30Cl2F3N3O2 and a molecular weight of 652.54 g/mol.

Molecular Properties

Compound NameCID 88931123
PubChem CID88931123
Molecular FormulaC35H30Cl2F3N3O2
Molecular Weight652.54 g/mol
Exact Mass651.17
IUPAC Name—
SMILESO=C1Nc2cc(Cl)ccc2C12[C@@H](c1ccnc(Cl)c1F)CN([C@H](c1ccccc1)C(O)c1ccccc1)C21CC(CF)(CF)C1
InChIInChI=1S/C35H30Cl2F3N3O2/c36-23-11-12-25-27(15-23)42-32(45)35(25)26(24-13-14-41-31(37)28(24)40)16-43(34(35)17-33(18-34,19-38)20-39)29(21-7-3-1-4-8-21)30(44)22-9-5-2-6-10-22/h1-15,26,29-30,44H,16-20H2,(H,42,45)/t26-,29-,30?,35?/m1/s1
InChIKeyNWUUIPNUSVOHKY-NXBHAYEPSA-N
XLogP7.75
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.54
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 88931123 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 88931123?
The IUPAC name of CID 88931123 (CID 88931123) is not available.
What is the SMILES notation for CID 88931123?
The canonical SMILES for CID 88931123 is O=C1Nc2cc(Cl)ccc2C12[C@@H](c1ccnc(Cl)c1F)CN([C@H](c1ccccc1)C(O)c1ccccc1)C21CC(CF)(CF)C1.
What is the InChIKey of CID 88931123?
The InChIKey is NWUUIPNUSVOHKY-NXBHAYEPSA-N. The full InChI is InChI=1S/C35H30Cl2F3N3O2/c36-23-11-12-25-27(15-23)42-32(45)35(25)26(24-13-14-41-31(37)28(24)40)16-43(34(35)17-33(18-34,19-38)20-39)29(21-7-3-1-4-8-21)30(44)22-9-5-2-6-10-22/h1-15,26,29-30,44H,16-20H2,(H,42,45)/t26-,29-,30?,35?/m1/s1.
What are the key properties of CID 88931123?
CID 88931123 has a molecular weight of 652.54 g/mol, XLogP of 7.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88931123 is sourced from PubChem (CID 88931123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).