CID 166076857

C27H25BF2N4O4 — CID 166076857

IUPAC—
SMILES[B]C1(O)c2ncccc2C(=O)N1Cc1c(F)cc(-c2ccc(OCCOC3CC3)c(N)c2/C=N/C)cc1F
InChIInChI=1S/C27H25BF2N4O4/c1-32-13-19-17(6-7-23(24(19)31)38-10-9-37-16-4-5-16)15-11-21(29)20(22(30)12-15)14-34-26(35)18-3-2-8-33-25(18)27(34,28)36/h2-3,6-8,11-13,16,36H,4-5,9-10,14,31H2,1H3/b32-13+
InChIKeyMIHVEXLOPGQBJI-JJKQSNDFSA-N
MW518.33 g/mol
LogP3.14
Rot. Bonds9

About CID 166076857

CID 166076857 (PubChem CID 166076857) has the molecular formula C27H25BF2N4O4 and a molecular weight of 518.33 g/mol.

Molecular Properties

Compound NameCID 166076857
PubChem CID166076857
Molecular FormulaC27H25BF2N4O4
Molecular Weight518.33 g/mol
Exact Mass518.19
IUPAC Name—
SMILES[B]C1(O)c2ncccc2C(=O)N1Cc1c(F)cc(-c2ccc(OCCOC3CC3)c(N)c2/C=N/C)cc1F
InChIInChI=1S/C27H25BF2N4O4/c1-32-13-19-17(6-7-23(24(19)31)38-10-9-37-16-4-5-16)15-11-21(29)20(22(30)12-15)14-34-26(35)18-3-2-8-33-25(18)27(34,28)36/h2-3,6-8,11-13,16,36H,4-5,9-10,14,31H2,1H3/b32-13+
InChIKeyMIHVEXLOPGQBJI-JJKQSNDFSA-N
XLogP3.14
TPSA110.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.33
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

CID 171528510
CID 171528510
CID 175616439
CID 175616439
CID 166076412
CID 166076412
6-[[4-[3-amino-4-(2-hydroxypropan-2-yl)-2-(methyliminomethyl)phenyl]-2-fluoro-6-methylphenyl]methyl]-5H-pyrrolo[3,4-b]pyridin-7-one
CID 171528496
CID 166076832
CID 166076832
CID 166076390
CID 166076390
2-[[4-[3-amino-4-(3-hydroxyoxetan-3-yl)-2-(methyliminomethyl)phenyl]-2,6-difluorophenyl]methyl]-7-fluoro-3H-isoindol-1-one
CID 171528497
CID 175616533
CID 175616533
CID 175616457
CID 175616457
6-[[4-[7-(2-cyclopropyloxyethoxy)-2-methylindazol-4-yl]-2-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 175615881
CID 175616328
CID 175616328
6-[[2-fluoro-6-methyl-4-[2-(trihydroxymethyl)indazol-4-yl]phenyl]methyl]-7,7-dihydroxypyrrolo[3,4-b]pyridin-5-one
CID 166076613

Frequently Asked Questions

What is the IUPAC name of CID 166076857?
The IUPAC name of CID 166076857 (CID 166076857) is not available.
What is the SMILES notation for CID 166076857?
The canonical SMILES for CID 166076857 is [B]C1(O)c2ncccc2C(=O)N1Cc1c(F)cc(-c2ccc(OCCOC3CC3)c(N)c2/C=N/C)cc1F.
What is the InChIKey of CID 166076857?
The InChIKey is MIHVEXLOPGQBJI-JJKQSNDFSA-N. The full InChI is InChI=1S/C27H25BF2N4O4/c1-32-13-19-17(6-7-23(24(19)31)38-10-9-37-16-4-5-16)15-11-21(29)20(22(30)12-15)14-34-26(35)18-3-2-8-33-25(18)27(34,28)36/h2-3,6-8,11-13,16,36H,4-5,9-10,14,31H2,1H3/b32-13+.
What are the key properties of CID 166076857?
CID 166076857 has a molecular weight of 518.33 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166076857 is sourced from PubChem (CID 166076857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).