CID 166482814

C27H22BClF2N8O3S — CID 166482814

IUPAC—
SMILESCc1nsc2ccc(F)cc12.[B]C1(c2c(F)cccc2Cl)NC(=O)Cn2c(C(=O)NCc3nccn3C)nc(NC=O)c21
InChIInChI=1S/C19H16BClFN7O3.C8H6FNS/c1-28-6-5-23-12(28)7-24-18(32)17-26-16(25-9-30)15-19(20,27-13(31)8-29(15)17)14-10(21)3-2-4-11(14)22;1-5-7-4-6(9)2-3-8(7)11-10-5/h2-6,9H,7-8H2,1H3,(H,24,32)(H,25,30)(H,27,31);2-4H,1H3
InChIKeyWNZIMZNTBWTCFV-UHFFFAOYSA-N
MW622.85 g/mol
LogP3.15
Rot. Bonds6

About CID 166482814

CID 166482814 (PubChem CID 166482814) has the molecular formula C27H22BClF2N8O3S and a molecular weight of 622.85 g/mol.

Molecular Properties

Compound NameCID 166482814
PubChem CID166482814
Molecular FormulaC27H22BClF2N8O3S
Molecular Weight622.85 g/mol
Exact Mass622.13
IUPAC Name—
SMILESCc1nsc2ccc(F)cc12.[B]C1(c2c(F)cccc2Cl)NC(=O)Cn2c(C(=O)NCc3nccn3C)nc(NC=O)c21
InChIInChI=1S/C19H16BClFN7O3.C8H6FNS/c1-28-6-5-23-12(28)7-24-18(32)17-26-16(25-9-30)15-19(20,27-13(31)8-29(15)17)14-10(21)3-2-4-11(14)22;1-5-7-4-6(9)2-3-8(7)11-10-5/h2-6,9H,7-8H2,1H3,(H,24,32)(H,25,30)(H,27,31);2-4H,1H3
InChIKeyWNZIMZNTBWTCFV-UHFFFAOYSA-N
XLogP3.15
TPSA135.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.85
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-3-methyl-N-[(1-methylimidazol-2-yl)methyl]-1-benzofuran-2-carboxamide
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4-fluoro-2-hydroxy-N-[(1-methylimidazol-2-yl)methyl]benzamide
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2-(2,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 110488866
2,3-difluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 55168082
5-chloro-2-fluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 63235961
N-[(8R)-8-(2-chloro-6-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide
CID 166482895
3,6-dichloro-N-[(1-methylimidazol-2-yl)methyl]pyridine-2-carboxamide
CID 63236046
1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylimidazol-2-yl)methyl]guanidine
CID 119131664
1-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclobutane-1-carboxamide
CID 110438262
N-[(1-methylimidazol-2-yl)methyl]naphthalene-1-carboxamide
CID 110440177
2-hydroxy-3-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 63237643
N-(2,6-difluorophenyl)-2-[(1-methylimidazol-2-yl)methylamino]acetamide
CID 63295828

Frequently Asked Questions

What is the IUPAC name of CID 166482814?
The IUPAC name of CID 166482814 (CID 166482814) is not available.
What is the SMILES notation for CID 166482814?
The canonical SMILES for CID 166482814 is Cc1nsc2ccc(F)cc12.[B]C1(c2c(F)cccc2Cl)NC(=O)Cn2c(C(=O)NCc3nccn3C)nc(NC=O)c21.
What is the InChIKey of CID 166482814?
The InChIKey is WNZIMZNTBWTCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BClFN7O3.C8H6FNS/c1-28-6-5-23-12(28)7-24-18(32)17-26-16(25-9-30)15-19(20,27-13(31)8-29(15)17)14-10(21)3-2-4-11(14)22;1-5-7-4-6(9)2-3-8(7)11-10-5/h2-6,9H,7-8H2,1H3,(H,24,32)(H,25,30)(H,27,31);2-4H,1H3.
What are the key properties of CID 166482814?
CID 166482814 has a molecular weight of 622.85 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166482814 is sourced from PubChem (CID 166482814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).