CID 174112655

C24H14B3Cl2F3N4O3 — CID 174112655

IUPAC—
SMILES[B]C([B])([B])c1nc2c(C)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)n3)c2c(=O)n1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C24H14B3Cl2F3N4O3/c1-10-6-7-14(34-20(38)15-8-13(28)18(37)19(29)33-15)16-17(10)35-22(23(25,26)27)36(21(16)39)9-11-4-2-3-5-12(11)24(30,31)32/h2-8,37H,9H2,1H3,(H,34,38)
InChIKeyJEIFCHRPRTUOSU-UHFFFAOYSA-N
MW566.74 g/mol
LogP4.05
Rot. Bonds5

About CID 174112655

CID 174112655 (PubChem CID 174112655) has the molecular formula C24H14B3Cl2F3N4O3 and a molecular weight of 566.74 g/mol.

Molecular Properties

Compound NameCID 174112655
PubChem CID174112655
Molecular FormulaC24H14B3Cl2F3N4O3
Molecular Weight566.74 g/mol
Exact Mass566.07
IUPAC Name—
SMILES[B]C([B])([B])c1nc2c(C)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)n3)c2c(=O)n1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C24H14B3Cl2F3N4O3/c1-10-6-7-14(34-20(38)15-8-13(28)18(37)19(29)33-15)16-17(10)35-22(23(25,26)27)36(21(16)39)9-11-4-2-3-5-12(11)24(30,31)32/h2-8,37H,9H2,1H3,(H,34,38)
InChIKeyJEIFCHRPRTUOSU-UHFFFAOYSA-N
XLogP4.05
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.74
LogP ≤ 54.05
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 174112658
CID 174112658
4,6-dichloro-N-[3-[(3-chloro-2-pyridinyl)methyl]-2,8-dimethyl-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide
CID 163301129
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-N-[8-fluoro-2-methyl-3-[(1-methylindazol-3-yl)methyl]-4-oxoquinazolin-5-yl]-5-hydroxypyridine-2-carboxamide
CID 163301195
3,5-dichloro-N-[2,8-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
CID 170204583
N-[3-amino-2-[amino-[[2-(trifluoromethyl)phenyl]methyl]carbamoyl]-4-fluorophenyl]-4,6-dichloro-5-hydroxypyridine-2-carboxamide
CID 169110154
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
4,6-dichloro-5-hydroxy-N-[3-[(3-methylphenyl)methyl]-4-oxoquinazolin-5-yl]pyridine-2-carboxamide
CID 170204505
1-[(2,6-dichlorophenyl)methyl]-5-methyl-N-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 2747069
3,5-dichloro-N-[8-chloro-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide
CID 163301090
6-hydroxy-5-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
CID 115947931

Frequently Asked Questions

What is the IUPAC name of CID 174112655?
The IUPAC name of CID 174112655 (CID 174112655) is not available.
What is the SMILES notation for CID 174112655?
The canonical SMILES for CID 174112655 is [B]C([B])([B])c1nc2c(C)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)n3)c2c(=O)n1Cc1ccccc1C(F)(F)F.
What is the InChIKey of CID 174112655?
The InChIKey is JEIFCHRPRTUOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14B3Cl2F3N4O3/c1-10-6-7-14(34-20(38)15-8-13(28)18(37)19(29)33-15)16-17(10)35-22(23(25,26)27)36(21(16)39)9-11-4-2-3-5-12(11)24(30,31)32/h2-8,37H,9H2,1H3,(H,34,38).
What are the key properties of CID 174112655?
CID 174112655 has a molecular weight of 566.74 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174112655 is sourced from PubChem (CID 174112655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).