CID 158654219

C42H37BCl2F6N10NaO4 — CID 158654219

IUPAC—
SMILESCC(C)C(=O)c1cc(Cl)ncc1NC(=O)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1.CC(C)C(O)c1cc(Cl)ncc1NC(=O)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1.[B].[H-].[Na+]
InChIInChI=1S/C21H19ClF3N5O2.C21H17ClF3N5O2.B.Na.H/c2*1-11(2)19(31)14-8-16(22)27-10-15(14)29-20(32)12-5-6-26-18(7-12)30-17-4-3-13(9-28-17)21(23,24)25;;;/h3-11,19,31H,1-2H3,(H,29,32)(H,26,28,30);3-11H,1-2H3,(H,29,32)(H,26,28,30);;;/q;;;+1;-1
InChIKeyKNUSWLWIJIYXTI-UHFFFAOYSA-N
MW964.52 g/mol
LogP7.34
Rot. Bonds12

About CID 158654219

CID 158654219 (PubChem CID 158654219) has the molecular formula C42H37BCl2F6N10NaO4 and a molecular weight of 964.52 g/mol.

Molecular Properties

Compound NameCID 158654219
PubChem CID158654219
Molecular FormulaC42H37BCl2F6N10NaO4
Molecular Weight964.52 g/mol
Exact Mass963.23
IUPAC Name—
SMILESCC(C)C(=O)c1cc(Cl)ncc1NC(=O)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1.CC(C)C(O)c1cc(Cl)ncc1NC(=O)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1.[B].[H-].[Na+]
InChIInChI=1S/C21H19ClF3N5O2.C21H17ClF3N5O2.B.Na.H/c2*1-11(2)19(31)14-8-16(22)27-10-15(14)29-20(32)12-5-6-26-18(7-12)30-17-4-3-13(9-28-17)21(23,24)25;;;/h3-11,19,31H,1-2H3,(H,29,32)(H,26,28,30);3-11H,1-2H3,(H,29,32)(H,26,28,30);;;/q;;;+1;-1
InChIKeyKNUSWLWIJIYXTI-UHFFFAOYSA-N
XLogP7.34
TPSA196.90 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.52
LogP ≤ 57.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158654219?
The IUPAC name of CID 158654219 (CID 158654219) is not available.
What is the SMILES notation for CID 158654219?
The canonical SMILES for CID 158654219 is CC(C)C(=O)c1cc(Cl)ncc1NC(=O)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1.CC(C)C(O)c1cc(Cl)ncc1NC(=O)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1.[B].[H-].[Na+].
What is the InChIKey of CID 158654219?
The InChIKey is KNUSWLWIJIYXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5O2.C21H17ClF3N5O2.B.Na.H/c2*1-11(2)19(31)14-8-16(22)27-10-15(14)29-20(32)12-5-6-26-18(7-12)30-17-4-3-13(9-28-17)21(23,24)25;;;/h3-11,19,31H,1-2H3,(H,29,32)(H,26,28,30);3-11H,1-2H3,(H,29,32)(H,26,28,30);;;/q;;;+1;-1.
What are the key properties of CID 158654219?
CID 158654219 has a molecular weight of 964.52 g/mol, XLogP of 7.34, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158654219 is sourced from PubChem (CID 158654219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).