CID 166080054

C29H34F3N6O — CID 166080054

IUPAC—
SMILESC[C@H]1CCCN(Cc2cc(C(F)(F)F)c3cn(-c4cccc(CC5CCC5)c4)c(=O)n3c2)C1.C[C]1C=NN=N1
InChIInChI=1S/C26H30F3N3O.C3H4N3/c1-18-5-4-10-30(14-18)15-21-13-23(26(27,28)29)24-17-31(25(33)32(24)16-21)22-9-3-8-20(12-22)11-19-6-2-7-19;1-3-2-4-6-5-3/h3,8-9,12-13,16-19H,2,4-7,10-11,14-15H2,1H3;2H,1H3/t18-;/m0./s1
InChIKeyKTCHGBDTIJEXAK-FERBBOLQSA-N
MW539.63 g/mol
LogP6.67
Rot. Bonds5

About CID 166080054

CID 166080054 (PubChem CID 166080054) has the molecular formula C29H34F3N6O and a molecular weight of 539.63 g/mol.

Molecular Properties

Compound NameCID 166080054
PubChem CID166080054
Molecular FormulaC29H34F3N6O
Molecular Weight539.63 g/mol
Exact Mass539.27
IUPAC Name—
SMILESC[C@H]1CCCN(Cc2cc(C(F)(F)F)c3cn(-c4cccc(CC5CCC5)c4)c(=O)n3c2)C1.C[C]1C=NN=N1
InChIInChI=1S/C26H30F3N3O.C3H4N3/c1-18-5-4-10-30(14-18)15-21-13-23(26(27,28)29)24-17-31(25(33)32(24)16-21)22-9-3-8-20(12-22)11-19-6-2-7-19;1-3-2-4-6-5-3/h3,8-9,12-13,16-19H,2,4-7,10-11,14-15H2,1H3;2H,1H3/t18-;/m0./s1
InChIKeyKTCHGBDTIJEXAK-FERBBOLQSA-N
XLogP6.67
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze CID 166080054 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 166080054?
The IUPAC name of CID 166080054 (CID 166080054) is not available.
What is the SMILES notation for CID 166080054?
The canonical SMILES for CID 166080054 is C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3cn(-c4cccc(CC5CCC5)c4)c(=O)n3c2)C1.C[C]1C=NN=N1.
What is the InChIKey of CID 166080054?
The InChIKey is KTCHGBDTIJEXAK-FERBBOLQSA-N. The full InChI is InChI=1S/C26H30F3N3O.C3H4N3/c1-18-5-4-10-30(14-18)15-21-13-23(26(27,28)29)24-17-31(25(33)32(24)16-21)22-9-3-8-20(12-22)11-19-6-2-7-19;1-3-2-4-6-5-3/h3,8-9,12-13,16-19H,2,4-7,10-11,14-15H2,1H3;2H,1H3/t18-;/m0./s1.
What are the key properties of CID 166080054?
CID 166080054 has a molecular weight of 539.63 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166080054 is sourced from PubChem (CID 166080054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).