CID 166076484

C21H16BClFN5O2 — CID 166076484

IUPAC—
SMILES[B]C1(O)c2ncccc2C(=O)N1Cc1c(F)cc(-c2cnc(N)c(/C=N/C)c2)cc1Cl
InChIInChI=1S/C21H16BClFN5O2/c1-26-8-13-5-12(9-28-19(13)25)11-6-16(23)15(17(24)7-11)10-29-20(30)14-3-2-4-27-18(14)21(29,22)31/h2-9,31H,10H2,1H3,(H2,25,28)/b26-8+
InChIKeyZWZUAQKJTHKUSS-MWRNPHMMSA-N
MW435.66 g/mol
LogP2.49
Rot. Bonds4

About CID 166076484

CID 166076484 (PubChem CID 166076484) has the molecular formula C21H16BClFN5O2 and a molecular weight of 435.66 g/mol.

Molecular Properties

Compound NameCID 166076484
PubChem CID166076484
Molecular FormulaC21H16BClFN5O2
Molecular Weight435.66 g/mol
Exact Mass435.11
IUPAC Name—
SMILES[B]C1(O)c2ncccc2C(=O)N1Cc1c(F)cc(-c2cnc(N)c(/C=N/C)c2)cc1Cl
InChIInChI=1S/C21H16BClFN5O2/c1-26-8-13-5-12(9-28-19(13)25)11-6-16(23)15(17(24)7-11)10-29-20(30)14-3-2-4-27-18(14)21(29,22)31/h2-9,31H,10H2,1H3,(H2,25,28)/b26-8+
InChIKeyZWZUAQKJTHKUSS-MWRNPHMMSA-N
XLogP2.49
TPSA104.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.66
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze CID 166076484 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

6-[2-Amino-3-(methyliminomethyl)-4-pyridinyl]-4,9-difluoro-10-hydroxy-1,12-diaza-9-boratetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,11(16),12,14-hexaen-17-one
CID 166076579
CID 166076811
CID 166076811
CID 166076839
CID 166076839
CID 166076846
CID 166076846
6-[[2-chloro-6-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171528287
6-[[4-[4-amino-3-(2-hydroxypropan-2-yl)-5-(methyliminomethyl)phenyl]-2-chloro-6-fluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171528329
6-[[4-[3-chloro-4-(2-hydroxypropan-2-yl)phenyl]-2,6-difluorophenyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 171528456
2-[[4-[2-Chloro-4-(6-methyl-3-pyridinyl)phenyl]-2-[(5-fluoro-1,3-dihydroindol-2-ylidene)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid
CID 173978441
[2-[[2-(3-Chlorophenyl)-2-hydroxypropyl]amino]-3-pyridinyl]-(2,3-dihydroindol-1-yl)methanone
CID 133473178
[2-[[2-(2-Chlorophenyl)-2-hydroxypropyl]amino]-3-pyridinyl]-(2,3-dihydroindol-1-yl)methanone
CID 133484312

Frequently Asked Questions

What is the IUPAC name of CID 166076484?
The IUPAC name of CID 166076484 (CID 166076484) is not available.
What is the SMILES notation for CID 166076484?
The canonical SMILES for CID 166076484 is [B]C1(O)c2ncccc2C(=O)N1Cc1c(F)cc(-c2cnc(N)c(/C=N/C)c2)cc1Cl.
What is the InChIKey of CID 166076484?
The InChIKey is ZWZUAQKJTHKUSS-MWRNPHMMSA-N. The full InChI is InChI=1S/C21H16BClFN5O2/c1-26-8-13-5-12(9-28-19(13)25)11-6-16(23)15(17(24)7-11)10-29-20(30)14-3-2-4-27-18(14)21(29,22)31/h2-9,31H,10H2,1H3,(H2,25,28)/b26-8+.
What are the key properties of CID 166076484?
CID 166076484 has a molecular weight of 435.66 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166076484 is sourced from PubChem (CID 166076484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).