CID 174112658

C23H11B3Cl2F4N4O3 — CID 174112658

IUPAC—
SMILES[B]C([B])([B])c1nc2c(F)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)n3)c2c(=O)n1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C23H11B3Cl2F4N4O3/c24-22(25,26)21-35-16-12(29)5-6-13(34-19(38)14-7-11(27)17(37)18(28)33-14)15(16)20(39)36(21)8-9-3-1-2-4-10(9)23(30,31)32/h1-7,37H,8H2,(H,34,38)
InChIKeyJMBRKXBHZIVMFZ-UHFFFAOYSA-N
MW570.70 g/mol
LogP3.88
Rot. Bonds5

About CID 174112658

CID 174112658 (PubChem CID 174112658) has the molecular formula C23H11B3Cl2F4N4O3 and a molecular weight of 570.70 g/mol.

Molecular Properties

Compound NameCID 174112658
PubChem CID174112658
Molecular FormulaC23H11B3Cl2F4N4O3
Molecular Weight570.70 g/mol
Exact Mass570.04
IUPAC Name—
SMILES[B]C([B])([B])c1nc2c(F)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)n3)c2c(=O)n1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C23H11B3Cl2F4N4O3/c24-22(25,26)21-35-16-12(29)5-6-13(34-19(38)14-7-11(27)17(37)18(28)33-14)15(16)20(39)36(21)8-9-3-1-2-4-10(9)23(30,31)32/h1-7,37H,8H2,(H,34,38)
InChIKeyJMBRKXBHZIVMFZ-UHFFFAOYSA-N
XLogP3.88
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.70
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 174112655
CID 174112655
4,6-dichloro-N-[8-fluoro-2-methyl-3-[(1-methylindazol-3-yl)methyl]-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide
CID 163301195
N-[3-amino-2-[amino-[[2-(trifluoromethyl)phenyl]methyl]carbamoyl]-4-fluorophenyl]-4,6-dichloro-5-hydroxypyridine-2-carboxamide
CID 169110154
3,5-dichloro-N-[8-chloro-3-[[2-(1,1-difluoroethyl)phenyl]methyl]-2-methyl-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
CID 170204590
3,5-dichloro-N-[2,8-dimethyl-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide
CID 163301061
4,6-dichloro-5-hydroxy-N-[4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]pyridine-2-carboxamide
CID 163300992
5-[(4,6-dichloro-5-hydroxypyridine-2-carbonyl)amino]-2-(1-methylpyrazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 169110308
3,5-dichloro-N-[8-chloro-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide
CID 163301090
4,6-dichloro-5-hydroxy-N-[3-[(3-methylphenyl)methyl]-4-oxoquinazolin-5-yl]pyridine-2-carboxamide
CID 170204505
3,5-dichloro-N-[2,8-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
CID 170204583
[7-(4-chlorophenyl)-5-hydroxy-9-[[2-(trifluoromethyl)phenyl]methyl]carbazol-4-yl] methyl carbonate
CID 150949435
1-(3-chloro-4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 46859814

Frequently Asked Questions

What is the IUPAC name of CID 174112658?
The IUPAC name of CID 174112658 (CID 174112658) is not available.
What is the SMILES notation for CID 174112658?
The canonical SMILES for CID 174112658 is [B]C([B])([B])c1nc2c(F)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)n3)c2c(=O)n1Cc1ccccc1C(F)(F)F.
What is the InChIKey of CID 174112658?
The InChIKey is JMBRKXBHZIVMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11B3Cl2F4N4O3/c24-22(25,26)21-35-16-12(29)5-6-13(34-19(38)14-7-11(27)17(37)18(28)33-14)15(16)20(39)36(21)8-9-3-1-2-4-10(9)23(30,31)32/h1-7,37H,8H2,(H,34,38).
What are the key properties of CID 174112658?
CID 174112658 has a molecular weight of 570.70 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174112658 is sourced from PubChem (CID 174112658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).