CID 171528165

C26H25B2FN4O2 — CID 171528165

IUPAC—
SMILES[H]/N=C/c1c(-c2cc(F)c(CN(C)Cc3ncccc3C=O)c(C3CC3)c2)ccc(C([B])([B])O)c1N
InChIInChI=1S/C26H25B2FN4O2/c1-33(13-24-16(14-34)3-2-8-32-24)12-21-19(15-4-5-15)9-17(10-23(21)29)18-6-7-22(26(27,28)35)25(31)20(18)11-30/h2-3,6-11,14-15,30,35H,4-5,12-13,31H2,1H3/b30-11+
InChIKeyBOVDCGFGGCSFMX-KNBZMSCYSA-N
MW466.13 g/mol
LogP3.23
Rot. Bonds9

About CID 171528165

CID 171528165 (PubChem CID 171528165) has the molecular formula C26H25B2FN4O2 and a molecular weight of 466.13 g/mol.

Molecular Properties

Compound NameCID 171528165
PubChem CID171528165
Molecular FormulaC26H25B2FN4O2
Molecular Weight466.13 g/mol
Exact Mass466.21
IUPAC Name—
SMILES[H]/N=C/c1c(-c2cc(F)c(CN(C)Cc3ncccc3C=O)c(C3CC3)c2)ccc(C([B])([B])O)c1N
InChIInChI=1S/C26H25B2FN4O2/c1-33(13-24-16(14-34)3-2-8-32-24)12-21-19(15-4-5-15)9-17(10-23(21)29)18-6-7-22(26(27,28)35)25(31)20(18)11-30/h2-3,6-11,14-15,30,35H,4-5,12-13,31H2,1H3/b30-11+
InChIKeyBOVDCGFGGCSFMX-KNBZMSCYSA-N
XLogP3.23
TPSA103.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.13
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 171527981
CID 171527981
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
2-[[[2-fluoro-4-(1-methylindazol-6-yl)phenyl]methyl-methylamino]methyl]pyridine-3-carbaldehyde
CID 139540242
2-methanimidoylpyridine-3-carbaldehyde
CID 139520379
CID 166076857
CID 166076857
3-methanimidoyl-4-(2-methyl-3-pyridinyl)pyridin-2-amine
CID 143517698
6-[[2-cyclopropyl-4-(7-cyclopropyloxy-2-methylindazol-4-yl)-6-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 175615917
2-[4-(3-cyclopropyl-5-fluoro-4-methylphenyl)-2-methylindazol-7-yl]propan-2-ol
CID 171528198
6-[[2-cyclopropyl-6-fluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 175615729
2-[methyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]acetic acid
CID 167823695
6-[[2-chloro-6-cyclopropyl-4-[7-(2-hydroxypropan-2-yl)-2-methylindazol-4-yl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171528410
N-(2,2-difluoroethyl)-5-[4-(2-fluoro-6-methylphenyl)cyclohexyl]-N-methyl-6-oxo-1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazine-3-carboxamide
CID 177327749

Frequently Asked Questions

What is the IUPAC name of CID 171528165?
The IUPAC name of CID 171528165 (CID 171528165) is not available.
What is the SMILES notation for CID 171528165?
The canonical SMILES for CID 171528165 is [H]/N=C/c1c(-c2cc(F)c(CN(C)Cc3ncccc3C=O)c(C3CC3)c2)ccc(C([B])([B])O)c1N.
What is the InChIKey of CID 171528165?
The InChIKey is BOVDCGFGGCSFMX-KNBZMSCYSA-N. The full InChI is InChI=1S/C26H25B2FN4O2/c1-33(13-24-16(14-34)3-2-8-32-24)12-21-19(15-4-5-15)9-17(10-23(21)29)18-6-7-22(26(27,28)35)25(31)20(18)11-30/h2-3,6-11,14-15,30,35H,4-5,12-13,31H2,1H3/b30-11+.
What are the key properties of CID 171528165?
CID 171528165 has a molecular weight of 466.13 g/mol, XLogP of 3.23, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171528165 is sourced from PubChem (CID 171528165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).