CID 156868740

C16H9BF4N6O — CID 156868740

IUPAC—
SMILES[B]c1nc2c(Cc3ccccc3F)nc(-c3n[nH]c(C(F)(F)F)n3)cn2c1O
InChIInChI=1S/C16H9BF4N6O/c17-11-14(28)27-6-10(12-24-15(26-25-12)16(19,20)21)22-9(13(27)23-11)5-7-3-1-2-4-8(7)18/h1-4,6,28H,5H2,(H,24,25,26)
InChIKeyUELGPHIDXMVBNP-UHFFFAOYSA-N
MW388.09 g/mol
LogP1.76
Rot. Bonds3

About CID 156868740

CID 156868740 (PubChem CID 156868740) has the molecular formula C16H9BF4N6O and a molecular weight of 388.09 g/mol.

Molecular Properties

Compound NameCID 156868740
PubChem CID156868740
Molecular FormulaC16H9BF4N6O
Molecular Weight388.09 g/mol
Exact Mass388.09
IUPAC Name—
SMILES[B]c1nc2c(Cc3ccccc3F)nc(-c3n[nH]c(C(F)(F)F)n3)cn2c1O
InChIInChI=1S/C16H9BF4N6O/c17-11-14(28)27-6-10(12-24-15(26-25-12)16(19,20)21)22-9(13(27)23-11)5-7-3-1-2-4-8(7)18/h1-4,6,28H,5H2,(H,24,25,26)
InChIKeyUELGPHIDXMVBNP-UHFFFAOYSA-N
XLogP1.76
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.09
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 156868761
CID 156868761
8-[(2-fluorophenyl)methyl]-3-iodo-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[1,2-a]pyrazine
CID 134304600
butan-2-one;8-[(2-fluorophenyl)methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[1,2-a]pyrazine
CID 139467739
ethyl acetate;8-[(2-fluorophenyl)methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[1,2-a]pyrazine
CID 139467151
1-[[2-[3-chloro-8-[(2-fluorophenyl)methyl]imidazo[1,2-a]pyrazin-6-yl]-5-fluoropyrimidin-4-yl]amino]-2-methylpropan-2-ol
CID 142611039
8-[(2-fluorophenyl)methyl]-1-methyl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-8aH-[1,2,4]triazolo[1,5-a]pyrazine
CID 170086793
8-benzyl-2-[(2,4-difluorophenyl)methyl]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol
CID 136859305
2-fluoro-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 167843343
8-[(2-fluorophenyl)methyl]imidazo[1,5-a]pyrimidine-6-carboxylic acid
CID 141366500
2-[8-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]pyrimidine-5-carbonitrile
CID 142611034
1-[(2,5-difluorophenyl)methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrazolo[5,4-b]pyridine
CID 134498648
N-[(2-fluorophenyl)methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboximidoyl]pyridin-2-amine
CID 137317208

Frequently Asked Questions

What is the IUPAC name of CID 156868740?
The IUPAC name of CID 156868740 (CID 156868740) is not available.
What is the SMILES notation for CID 156868740?
The canonical SMILES for CID 156868740 is [B]c1nc2c(Cc3ccccc3F)nc(-c3n[nH]c(C(F)(F)F)n3)cn2c1O.
What is the InChIKey of CID 156868740?
The InChIKey is UELGPHIDXMVBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BF4N6O/c17-11-14(28)27-6-10(12-24-15(26-25-12)16(19,20)21)22-9(13(27)23-11)5-7-3-1-2-4-8(7)18/h1-4,6,28H,5H2,(H,24,25,26).
What are the key properties of CID 156868740?
CID 156868740 has a molecular weight of 388.09 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156868740 is sourced from PubChem (CID 156868740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).