CID 170785079

C20H23BF3N5O3 — CID 170785079

IUPAC—
SMILES[B][C@@]12CN(C(=O)N3CC4(CC(Cc5cc(C(F)(F)F)ncn5)C4)C3)CC[C@@H]1OCC(=O)N2
InChIInChI=1S/C20H23BF3N5O3/c21-19-10-28(2-1-15(19)32-7-16(30)27-19)17(31)29-8-18(9-29)5-12(6-18)3-13-4-14(20(22,23)24)26-11-25-13/h4,11-12,15H,1-3,5-10H2,(H,27,30)/t15-,19+/m0/s1
InChIKeyRKTJUJFBLJKYDI-HNAYVOBHSA-N
MW449.24 g/mol
LogP0.96
Rot. Bonds2

About CID 170785079

CID 170785079 (PubChem CID 170785079) has the molecular formula C20H23BF3N5O3 and a molecular weight of 449.24 g/mol.

Molecular Properties

Compound NameCID 170785079
PubChem CID170785079
Molecular FormulaC20H23BF3N5O3
Molecular Weight449.24 g/mol
Exact Mass449.18
IUPAC Name—
SMILES[B][C@@]12CN(C(=O)N3CC4(CC(Cc5cc(C(F)(F)F)ncn5)C4)C3)CC[C@@H]1OCC(=O)N2
InChIInChI=1S/C20H23BF3N5O3/c21-19-10-28(2-1-15(19)32-7-16(30)27-19)17(31)29-8-18(9-29)5-12(6-18)3-13-4-14(20(22,23)24)26-11-25-13/h4,11-12,15H,1-3,5-10H2,(H,27,30)/t15-,19+/m0/s1
InChIKeyRKTJUJFBLJKYDI-HNAYVOBHSA-N
XLogP0.96
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.24
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 170785079 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 170785079?
The IUPAC name of CID 170785079 (CID 170785079) is not available.
What is the SMILES notation for CID 170785079?
The canonical SMILES for CID 170785079 is [B][C@@]12CN(C(=O)N3CC4(CC(Cc5cc(C(F)(F)F)ncn5)C4)C3)CC[C@@H]1OCC(=O)N2.
What is the InChIKey of CID 170785079?
The InChIKey is RKTJUJFBLJKYDI-HNAYVOBHSA-N. The full InChI is InChI=1S/C20H23BF3N5O3/c21-19-10-28(2-1-15(19)32-7-16(30)27-19)17(31)29-8-18(9-29)5-12(6-18)3-13-4-14(20(22,23)24)26-11-25-13/h4,11-12,15H,1-3,5-10H2,(H,27,30)/t15-,19+/m0/s1.
What are the key properties of CID 170785079?
CID 170785079 has a molecular weight of 449.24 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170785079 is sourced from PubChem (CID 170785079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).