CID 87785546

C25H23AsF3N6O3S — CID 87785546

IUPAC—
SMILESCC(C)(CO)[As]c1nc(-c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)c2c(N)c(C(N)=O)sc2n1
InChIInChI=1S/C25H23AsF3N6O3S/c1-24(2,11-36)26-22-34-18(16-17(30)19(20(31)37)39-21(16)35-22)12-4-3-5-15(10-12)33-23(38)32-14-8-6-13(7-9-14)25(27,28)29/h3-10,36H,11,30H2,1-2H3,(H2,31,37)(H2,32,33,38)
InChIKeyBJWBZKNSKLQPPZ-UHFFFAOYSA-N
MW619.48 g/mol
LogP4.22
Rot. Bonds7

About CID 87785546

CID 87785546 (PubChem CID 87785546) has the molecular formula C25H23AsF3N6O3S and a molecular weight of 619.48 g/mol.

Molecular Properties

Compound NameCID 87785546
PubChem CID87785546
Molecular FormulaC25H23AsF3N6O3S
Molecular Weight619.48 g/mol
Exact Mass619.07
IUPAC Name—
SMILESCC(C)(CO)[As]c1nc(-c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)c2c(N)c(C(N)=O)sc2n1
InChIInChI=1S/C25H23AsF3N6O3S/c1-24(2,11-36)26-22-34-18(16-17(30)19(20(31)37)39-21(16)35-22)12-4-3-5-15(10-12)33-23(38)32-14-8-6-13(7-9-14)25(27,28)29/h3-10,36H,11,30H2,1-2H3,(H2,31,37)(H2,32,33,38)
InChIKeyBJWBZKNSKLQPPZ-UHFFFAOYSA-N
XLogP4.22
TPSA156.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.48
LogP ≤ 54.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze CID 87785546 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 60781787
1-[3-[6-acetyl-5-amino-2-(cyclopropylamino)thieno[2,3-d]pyrimidin-4-yl]phenyl]-3-(4-chlorophenyl)urea
CID 59647341
1-[3-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 3654278
5-amino-2-(cyclobutylmethoxy)-4-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 67288754
5-amino-4-[3-[(2-bromoacetyl)amino]phenyl]-N-tert-butyl-2-pyridin-4-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 69284125
5-amino-4-[3-(benzylsulfonylamino)phenyl]-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
CID 69041314
5-amino-4-(3-hydroxy-2-methylphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 59647378
3-amino-6-(4-methoxyphenyl)-N-phenyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide
CID 4086089
2-acetyl-5-amino-4-(3-chlorophenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 90984701
1-[3-(4-amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 59823462
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 108896282
1-[3-[7-(2-aminopyrimidin-4-yl)pyrazolo[5,1-b][1,3]thiazol-6-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 46701116

Frequently Asked Questions

What is the IUPAC name of CID 87785546?
The IUPAC name of CID 87785546 (CID 87785546) is not available.
What is the SMILES notation for CID 87785546?
The canonical SMILES for CID 87785546 is CC(C)(CO)[As]c1nc(-c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)c2c(N)c(C(N)=O)sc2n1.
What is the InChIKey of CID 87785546?
The InChIKey is BJWBZKNSKLQPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23AsF3N6O3S/c1-24(2,11-36)26-22-34-18(16-17(30)19(20(31)37)39-21(16)35-22)12-4-3-5-15(10-12)33-23(38)32-14-8-6-13(7-9-14)25(27,28)29/h3-10,36H,11,30H2,1-2H3,(H2,31,37)(H2,32,33,38).
What are the key properties of CID 87785546?
CID 87785546 has a molecular weight of 619.48 g/mol, XLogP of 4.22, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87785546 is sourced from PubChem (CID 87785546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).