CID 177004734

C19H11B2ClF3N5O2 — CID 177004734

IUPAC—
SMILES[B]C([B])(O)n1cc(C(F)(F)F)nc1-c1ccc(COc2nc(Cl)nc3cccnc23)cc1
InChIInChI=1S/C19H11B2ClF3N5O2/c20-19(21,31)30-8-13(18(23,24)25)28-15(30)11-5-3-10(4-6-11)9-32-16-14-12(2-1-7-26-14)27-17(22)29-16/h1-8,31H,9H2
InChIKeyPGGLVJGDTPJCQP-UHFFFAOYSA-N
MW455.40 g/mol
LogP3.04
Rot. Bonds5

About CID 177004734

CID 177004734 (PubChem CID 177004734) has the molecular formula C19H11B2ClF3N5O2 and a molecular weight of 455.40 g/mol.

Molecular Properties

Compound NameCID 177004734
PubChem CID177004734
Molecular FormulaC19H11B2ClF3N5O2
Molecular Weight455.40 g/mol
Exact Mass455.07
IUPAC Name—
SMILES[B]C([B])(O)n1cc(C(F)(F)F)nc1-c1ccc(COc2nc(Cl)nc3cccnc23)cc1
InChIInChI=1S/C19H11B2ClF3N5O2/c20-19(21,31)30-8-13(18(23,24)25)28-15(30)11-5-3-10(4-6-11)9-32-16-14-12(2-1-7-26-14)27-17(22)29-16/h1-8,31H,9H2
InChIKeyPGGLVJGDTPJCQP-UHFFFAOYSA-N
XLogP3.04
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 177004734?
The IUPAC name of CID 177004734 (CID 177004734) is not available.
What is the SMILES notation for CID 177004734?
The canonical SMILES for CID 177004734 is [B]C([B])(O)n1cc(C(F)(F)F)nc1-c1ccc(COc2nc(Cl)nc3cccnc23)cc1.
What is the InChIKey of CID 177004734?
The InChIKey is PGGLVJGDTPJCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11B2ClF3N5O2/c20-19(21,31)30-8-13(18(23,24)25)28-15(30)11-5-3-10(4-6-11)9-32-16-14-12(2-1-7-26-14)27-17(22)29-16/h1-8,31H,9H2.
What are the key properties of CID 177004734?
CID 177004734 has a molecular weight of 455.40 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177004734 is sourced from PubChem (CID 177004734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).