CID 170619195

C24H23BF3N5O4 — CID 170619195

IUPAC—
SMILESCC.[B]C(O)(c1ccc(C#N)cn1)n1ccc(NC(=O)C(O)(O)c2ccc(C3(C(F)(F)F)CC3)cc2)n1
InChIInChI=1S/C22H17BF3N5O4.C2H6/c23-21(35,16-6-1-13(11-27)12-28-16)31-10-7-17(30-31)29-18(32)20(33,34)15-4-2-14(3-5-15)19(8-9-19)22(24,25)26;1-2/h1-7,10,12,33-35H,8-9H2,(H,29,30,32);1-2H3
InChIKeyUHPGMEYCQWKUBO-UHFFFAOYSA-N
MW513.29 g/mol
LogP2.37
Rot. Bonds6

About CID 170619195

CID 170619195 (PubChem CID 170619195) has the molecular formula C24H23BF3N5O4 and a molecular weight of 513.29 g/mol.

Molecular Properties

Compound NameCID 170619195
PubChem CID170619195
Molecular FormulaC24H23BF3N5O4
Molecular Weight513.29 g/mol
Exact Mass513.18
IUPAC Name—
SMILESCC.[B]C(O)(c1ccc(C#N)cn1)n1ccc(NC(=O)C(O)(O)c2ccc(C3(C(F)(F)F)CC3)cc2)n1
InChIInChI=1S/C22H17BF3N5O4.C2H6/c23-21(35,16-6-1-13(11-27)12-28-16)31-10-7-17(30-31)29-18(32)20(33,34)15-4-2-14(3-5-15)19(8-9-19)22(24,25)26;1-2/h1-7,10,12,33-35H,8-9H2,(H,29,30,32);1-2H3
InChIKeyUHPGMEYCQWKUBO-UHFFFAOYSA-N
XLogP2.37
TPSA144.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.29
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 170619195?
The IUPAC name of CID 170619195 (CID 170619195) is not available.
What is the SMILES notation for CID 170619195?
The canonical SMILES for CID 170619195 is CC.[B]C(O)(c1ccc(C#N)cn1)n1ccc(NC(=O)C(O)(O)c2ccc(C3(C(F)(F)F)CC3)cc2)n1.
What is the InChIKey of CID 170619195?
The InChIKey is UHPGMEYCQWKUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BF3N5O4.C2H6/c23-21(35,16-6-1-13(11-27)12-28-16)31-10-7-17(30-31)29-18(32)20(33,34)15-4-2-14(3-5-15)19(8-9-19)22(24,25)26;1-2/h1-7,10,12,33-35H,8-9H2,(H,29,30,32);1-2H3.
What are the key properties of CID 170619195?
CID 170619195 has a molecular weight of 513.29 g/mol, XLogP of 2.37, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170619195 is sourced from PubChem (CID 170619195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).