CID 174064214

C27H33B2F3N4O — CID 174064214

IUPAC—
SMILES[B]C([B])(C1CC(C)(C)OC(C)(C)C1)N1C[C@H]2CC(Nc3ccc(-c4cc(F)cc(F)c4F)nn3)C[C@H]2C1
InChIInChI=1S/C27H33B2F3N4O/c1-25(2)11-17(12-26(3,4)37-25)27(28,29)36-13-15-7-19(8-16(15)14-36)33-23-6-5-22(34-35-23)20-9-18(30)10-21(31)24(20)32/h5-6,9-10,15-17,19H,7-8,11-14H2,1-4H3,(H,33,35)/t15-,16+,19?
InChIKeyMWEGPSPHDSYLCK-MCPYQZEQSA-N
MW508.21 g/mol
LogP4.66
Rot. Bonds5

About CID 174064214

CID 174064214 (PubChem CID 174064214) has the molecular formula C27H33B2F3N4O and a molecular weight of 508.21 g/mol.

Molecular Properties

Compound NameCID 174064214
PubChem CID174064214
Molecular FormulaC27H33B2F3N4O
Molecular Weight508.21 g/mol
Exact Mass508.28
IUPAC Name—
SMILES[B]C([B])(C1CC(C)(C)OC(C)(C)C1)N1C[C@H]2CC(Nc3ccc(-c4cc(F)cc(F)c4F)nn3)C[C@H]2C1
InChIInChI=1S/C27H33B2F3N4O/c1-25(2)11-17(12-26(3,4)37-25)27(28,29)36-13-15-7-19(8-16(15)14-36)33-23-6-5-22(34-35-23)20-9-18(30)10-21(31)24(20)32/h5-6,9-10,15-17,19H,7-8,11-14H2,1-4H3,(H,33,35)/t15-,16+,19?
InChIKeyMWEGPSPHDSYLCK-MCPYQZEQSA-N
XLogP4.66
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.21
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 174064214 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 174064214?
The IUPAC name of CID 174064214 (CID 174064214) is not available.
What is the SMILES notation for CID 174064214?
The canonical SMILES for CID 174064214 is [B]C([B])(C1CC(C)(C)OC(C)(C)C1)N1C[C@H]2CC(Nc3ccc(-c4cc(F)cc(F)c4F)nn3)C[C@H]2C1.
What is the InChIKey of CID 174064214?
The InChIKey is MWEGPSPHDSYLCK-MCPYQZEQSA-N. The full InChI is InChI=1S/C27H33B2F3N4O/c1-25(2)11-17(12-26(3,4)37-25)27(28,29)36-13-15-7-19(8-16(15)14-36)33-23-6-5-22(34-35-23)20-9-18(30)10-21(31)24(20)32/h5-6,9-10,15-17,19H,7-8,11-14H2,1-4H3,(H,33,35)/t15-,16+,19?.
What are the key properties of CID 174064214?
CID 174064214 has a molecular weight of 508.21 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174064214 is sourced from PubChem (CID 174064214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).