CID 170619193

C22H17BF3N5O4 — CID 170619193

IUPAC—
SMILES[B]C(O)(C(=O)Nc1[nH]n(Cc2ccc(C#N)cn2)c(=O)c1O)c1ccc(C2(C(F)(F)F)CC2)cc1
InChIInChI=1S/C22H17BF3N5O4/c23-21(35,14-4-2-13(3-5-14)20(7-8-20)22(24,25)26)19(34)29-17-16(32)18(33)31(30-17)11-15-6-1-12(9-27)10-28-15/h1-6,10,30,32,35H,7-8,11H2,(H,29,34)
InChIKeyCONIJYGHCYPILP-UHFFFAOYSA-N
MW483.22 g/mol
LogP1.74
Rot. Bonds6

About CID 170619193

CID 170619193 (PubChem CID 170619193) has the molecular formula C22H17BF3N5O4 and a molecular weight of 483.22 g/mol.

Molecular Properties

Compound NameCID 170619193
PubChem CID170619193
Molecular FormulaC22H17BF3N5O4
Molecular Weight483.22 g/mol
Exact Mass483.13
IUPAC Name—
SMILES[B]C(O)(C(=O)Nc1[nH]n(Cc2ccc(C#N)cn2)c(=O)c1O)c1ccc(C2(C(F)(F)F)CC2)cc1
InChIInChI=1S/C22H17BF3N5O4/c23-21(35,14-4-2-13(3-5-14)20(7-8-20)22(24,25)26)19(34)29-17-16(32)18(33)31(30-17)11-15-6-1-12(9-27)10-28-15/h1-6,10,30,32,35H,7-8,11H2,(H,29,34)
InChIKeyCONIJYGHCYPILP-UHFFFAOYSA-N
XLogP1.74
TPSA144.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.22
LogP ≤ 51.74
H-Bond Donors ≤ 54
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 170619193?
The IUPAC name of CID 170619193 (CID 170619193) is not available.
What is the SMILES notation for CID 170619193?
The canonical SMILES for CID 170619193 is [B]C(O)(C(=O)Nc1[nH]n(Cc2ccc(C#N)cn2)c(=O)c1O)c1ccc(C2(C(F)(F)F)CC2)cc1.
What is the InChIKey of CID 170619193?
The InChIKey is CONIJYGHCYPILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BF3N5O4/c23-21(35,14-4-2-13(3-5-14)20(7-8-20)22(24,25)26)19(34)29-17-16(32)18(33)31(30-17)11-15-6-1-12(9-27)10-28-15/h1-6,10,30,32,35H,7-8,11H2,(H,29,34).
What are the key properties of CID 170619193?
CID 170619193 has a molecular weight of 483.22 g/mol, XLogP of 1.74, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170619193 is sourced from PubChem (CID 170619193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).