CID 167489882

C22H21BF3N3O2S — CID 167489882

IUPAC—
SMILES[B]c1ccc(-c2sc(Nc3ncc(C(F)(F)F)cc3C(=O)OC)nc2CCC(C)C)cc1
InChIInChI=1S/C22H21BF3N3O2S/c1-12(2)4-9-17-18(13-5-7-15(23)8-6-13)32-21(28-17)29-19-16(20(30)31-3)10-14(11-27-19)22(24,25)26/h5-8,10-12H,4,9H2,1-3H3,(H,27,28,29)
InChIKeyKUAXWHKZMQVNLL-UHFFFAOYSA-N
MW459.30 g/mol
LogP5.14
Rot. Bonds7

About CID 167489882

CID 167489882 (PubChem CID 167489882) has the molecular formula C22H21BF3N3O2S and a molecular weight of 459.30 g/mol.

Molecular Properties

Compound NameCID 167489882
PubChem CID167489882
Molecular FormulaC22H21BF3N3O2S
Molecular Weight459.30 g/mol
Exact Mass459.14
IUPAC Name—
SMILES[B]c1ccc(-c2sc(Nc3ncc(C(F)(F)F)cc3C(=O)OC)nc2CCC(C)C)cc1
InChIInChI=1S/C22H21BF3N3O2S/c1-12(2)4-9-17-18(13-5-7-15(23)8-6-13)32-21(28-17)29-19-16(20(30)31-3)10-14(11-27-19)22(24,25)26/h5-8,10-12H,4,9H2,1-3H3,(H,27,28,29)
InChIKeyKUAXWHKZMQVNLL-UHFFFAOYSA-N
XLogP5.14
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.30
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 167489882 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

ethane;methyl 2-[[4-(3-methylbutyl)-5-(4-methylsulfinylphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate
CID 167489862
ethane;methyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
CID 156849541
methyl 2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyridine-3-carboxylate
CID 134633979
2-[[5-(5-phenylthiophen-2-yl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 167489841
2-[[4-(3-ethenyl-4-propylphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 156850169
2-[[5-(2-methylpropyl)-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 156849050
2-[[5-(2,4-difluorophenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;ethane
CID 167489855
methyl 2-fluoro-5-(trifluoromethyl)pyridine-3-carboxylate
CID 118704463
ethane;methyl 2-amino-5-(trifluoromethyl)pyridine-3-carboxylate
CID 156850074
2-(propan-2-ylamino)-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 90093440
lithium;2-[[5-cyclopropyl-4-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-[[4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[5-cyclopropyl-4-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;tributyl(1,3-thiazol-2-yl)stannane;hydroxide
CID 167679982
ethane;methyl 2-[[5-(cyclohexen-1-yl)-4-ethyl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylate
CID 167489827

Frequently Asked Questions

What is the IUPAC name of CID 167489882?
The IUPAC name of CID 167489882 (CID 167489882) is not available.
What is the SMILES notation for CID 167489882?
The canonical SMILES for CID 167489882 is [B]c1ccc(-c2sc(Nc3ncc(C(F)(F)F)cc3C(=O)OC)nc2CCC(C)C)cc1.
What is the InChIKey of CID 167489882?
The InChIKey is KUAXWHKZMQVNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BF3N3O2S/c1-12(2)4-9-17-18(13-5-7-15(23)8-6-13)32-21(28-17)29-19-16(20(30)31-3)10-14(11-27-19)22(24,25)26/h5-8,10-12H,4,9H2,1-3H3,(H,27,28,29).
What are the key properties of CID 167489882?
CID 167489882 has a molecular weight of 459.30 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167489882 is sourced from PubChem (CID 167489882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).