CID 178080613

C20H19BF3N5OS — CID 178080613

IUPAC—
SMILES[B]Oc1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccc(N(C)SC)c3)n2)cc1
InChIInChI=1S/C20H19BF3N5OS/c1-29(31-2)15-5-3-4-13(10-15)11-25-18-17(20(22,23)24)12-26-19(28-18)27-14-6-8-16(30-21)9-7-14/h3-10,12H,11H2,1-2H3,(H2,25,26,27,28)
InChIKeyPKTLPHJOCBBCQG-UHFFFAOYSA-N
MW445.28 g/mol
LogP5.03
Rot. Bonds8

About CID 178080613

CID 178080613 (PubChem CID 178080613) has the molecular formula C20H19BF3N5OS and a molecular weight of 445.28 g/mol.

Molecular Properties

Compound NameCID 178080613
PubChem CID178080613
Molecular FormulaC20H19BF3N5OS
Molecular Weight445.28 g/mol
Exact Mass445.14
IUPAC Name—
SMILES[B]Oc1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccc(N(C)SC)c3)n2)cc1
InChIInChI=1S/C20H19BF3N5OS/c1-29(31-2)15-5-3-4-13(10-15)11-25-18-17(20(22,23)24)12-26-19(28-18)27-14-6-8-16(30-21)9-7-14/h3-10,12H,11H2,1-2H3,(H2,25,26,27,28)
InChIKeyPKTLPHJOCBBCQG-UHFFFAOYSA-N
XLogP5.03
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.28
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze CID 178080613 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

3-[2-[4-[[4-[[3-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]propanoic acid
CID 139290997
4-N-[(3-methylsulfonylphenyl)methyl]-2-N-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 59606312
N-[3-[[[2-[(6-methylsulfonyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide
CID 90807311
[4-[[4-[(3-methylsulfinylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
CID 67480056
4-[[4-[[3-(ethylsulfonylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 67099519
N-methyl-N-[3-[[[2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
CID 11634990
2-N-[4-(2-methylsulfonylethyl)phenyl]-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 59606301
tert-butyl 3-[2-[2-[2-[2-[4-[[4-[[3-(ethylsulfonylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 146309727
N-methyl-N-[3-[[[2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
CID 11534293
methyl 5-[[4-(benzylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-bromobenzoate
CID 155463519
2-N-(2,5-dimethoxyphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 59606295
1-[[3-[[[2-[4-(aminomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-methylamino]ethenethiol
CID 162545702

Frequently Asked Questions

What is the IUPAC name of CID 178080613?
The IUPAC name of CID 178080613 (CID 178080613) is not available.
What is the SMILES notation for CID 178080613?
The canonical SMILES for CID 178080613 is [B]Oc1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccc(N(C)SC)c3)n2)cc1.
What is the InChIKey of CID 178080613?
The InChIKey is PKTLPHJOCBBCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BF3N5OS/c1-29(31-2)15-5-3-4-13(10-15)11-25-18-17(20(22,23)24)12-26-19(28-18)27-14-6-8-16(30-21)9-7-14/h3-10,12H,11H2,1-2H3,(H2,25,26,27,28).
What are the key properties of CID 178080613?
CID 178080613 has a molecular weight of 445.28 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178080613 is sourced from PubChem (CID 178080613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).