CID 174035758

C23H25BFN5O — CID 174035758

IUPAC—
SMILES[B][C@]12C[C@H](N(C)c3ccc(-c4ccc(-n5ccnc5)cc4O)nn3)C[C@](C)(C1)[C@H](F)C2
InChIInChI=1S/C23H25BFN5O/c1-22-10-16(11-23(24,13-22)12-20(22)25)29(2)21-6-5-18(27-28-21)17-4-3-15(9-19(17)31)30-8-7-26-14-30/h3-9,14,16,20,31H,10-13H2,1-2H3/t16-,20-,22-,23+/m1/s1
InChIKeyUEZHSMHLNAPXRC-NZILNVENSA-N
MW417.30 g/mol
LogP4.10
Rot. Bonds4

About CID 174035758

CID 174035758 (PubChem CID 174035758) has the molecular formula C23H25BFN5O and a molecular weight of 417.30 g/mol.

Molecular Properties

Compound NameCID 174035758
PubChem CID174035758
Molecular FormulaC23H25BFN5O
Molecular Weight417.30 g/mol
Exact Mass417.21
IUPAC Name—
SMILES[B][C@]12C[C@H](N(C)c3ccc(-c4ccc(-n5ccnc5)cc4O)nn3)C[C@](C)(C1)[C@H](F)C2
InChIInChI=1S/C23H25BFN5O/c1-22-10-16(11-23(24,13-22)12-20(22)25)29(2)21-6-5-18(27-28-21)17-4-3-15(9-19(17)31)30-8-7-26-14-30/h3-9,14,16,20,31H,10-13H2,1-2H3/t16-,20-,22-,23+/m1/s1
InChIKeyUEZHSMHLNAPXRC-NZILNVENSA-N
XLogP4.10
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 155025616
2-[6-[[(1R,4R,5R,6R)-6-fluoro-1-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 175847729
2-[6-[[(1S,5S,6R)-6-fluoro-1-methyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369685
2-[6-[[(1S,5S,6S)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167370208
2-[6-[[(1R,4R,5S,6S)-6-fluoro-1,4-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 175847679
2-[6-[[(1S,4S,5S,6S)-6-fluoro-1,2,4-trimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369295
2-[6-[[(1R,2S,3S,6R)-6-ethyl-2-fluoro-3,6-dimethylcycloheptyl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 174035755
2-[6-[[(1S,2S,3R,5S,6R)-2-fluoro-6-methoxy-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 162772451
2-[6-[[(1R,4R,5S,6R)-6-fluoro-1,2-dimethyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369495
3-imidazol-1-yl-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinolin-7-ol
CID 136607545
2-[5-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-imidazol-1-ylphenol
CID 155047142
2-[6-[[(1S,4S,5S,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369310

Frequently Asked Questions

What is the IUPAC name of CID 174035758?
The IUPAC name of CID 174035758 (CID 174035758) is not available.
What is the SMILES notation for CID 174035758?
The canonical SMILES for CID 174035758 is [B][C@]12C[C@H](N(C)c3ccc(-c4ccc(-n5ccnc5)cc4O)nn3)C[C@](C)(C1)[C@H](F)C2.
What is the InChIKey of CID 174035758?
The InChIKey is UEZHSMHLNAPXRC-NZILNVENSA-N. The full InChI is InChI=1S/C23H25BFN5O/c1-22-10-16(11-23(24,13-22)12-20(22)25)29(2)21-6-5-18(27-28-21)17-4-3-15(9-19(17)31)30-8-7-26-14-30/h3-9,14,16,20,31H,10-13H2,1-2H3/t16-,20-,22-,23+/m1/s1.
What are the key properties of CID 174035758?
CID 174035758 has a molecular weight of 417.30 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174035758 is sourced from PubChem (CID 174035758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).