CID 166482505

C25H23BClFN8O3 — CID 166482505

IUPAC—
SMILES[B]n1c(C(=O)NCc2ccc(-n3cccn3)nc2)nc(NC(=O)c2cc(F)cc(Cl)c2)c1CNC(=O)C(C)C
InChIInChI=1S/C25H23BClFN8O3/c1-14(2)23(37)31-13-19-21(34-24(38)16-8-17(27)10-18(28)9-16)33-22(36(19)26)25(39)30-12-15-4-5-20(29-11-15)35-7-3-6-32-35/h3-11,14H,12-13H2,1-2H3,(H,30,39)(H,31,37)(H,34,38)
InChIKeyFWMBXVMZTVXAGC-UHFFFAOYSA-N
MW548.78 g/mol
LogP2.64
Rot. Bonds9

About CID 166482505

CID 166482505 (PubChem CID 166482505) has the molecular formula C25H23BClFN8O3 and a molecular weight of 548.78 g/mol.

Molecular Properties

Compound NameCID 166482505
PubChem CID166482505
Molecular FormulaC25H23BClFN8O3
Molecular Weight548.78 g/mol
Exact Mass548.17
IUPAC Name—
SMILES[B]n1c(C(=O)NCc2ccc(-n3cccn3)nc2)nc(NC(=O)c2cc(F)cc(Cl)c2)c1CNC(=O)C(C)C
InChIInChI=1S/C25H23BClFN8O3/c1-14(2)23(37)31-13-19-21(34-24(38)16-8-17(27)10-18(28)9-16)33-22(36(19)26)25(39)30-12-15-4-5-20(29-11-15)35-7-3-6-32-35/h3-11,14H,12-13H2,1-2H3,(H,30,39)(H,31,37)(H,34,38)
InChIKeyFWMBXVMZTVXAGC-UHFFFAOYSA-N
XLogP2.64
TPSA135.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.78
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze CID 166482505 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

(2R)-2-methyl-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]butanamide
CID 25349453
(2S)-2-methyl-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]butanamide
CID 25349454
(8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-oxo-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxamide
CID 166482741
3-chloro-N-[(5S,8S)-8-(2-chloro-5-fluorophenyl)-3-formyl-5-methyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-5-fluorobenzamide;N-methyl-1-(6-pyrazol-1-yl-3-pyridinyl)methanamine
CID 166482518
2,5-dichloro-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]thiophene-3-carboxamide
CID 51112319
N-[(2S)-1-oxo-1-[(6-pyrazol-1-yl-3-pyridinyl)methylamino]propan-2-yl]furan-3-carboxamide
CID 94032072
3-(3-chlorophenyl)-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide
CID 47027158
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide
CID 58810356
1-chloro-4-fluorobenzene;N-[(5-fluoro-6-pyrazol-1-yl-3-pyridinyl)methyl]-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxamide
CID 166482997
tert-butyl N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]carbamate
CID 134193569
(2R)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]butanamide
CID 98727349
(2R)-2-[(3-methoxyphenyl)methoxy]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]propanamide
CID 51943718

Frequently Asked Questions

What is the IUPAC name of CID 166482505?
The IUPAC name of CID 166482505 (CID 166482505) is not available.
What is the SMILES notation for CID 166482505?
The canonical SMILES for CID 166482505 is [B]n1c(C(=O)NCc2ccc(-n3cccn3)nc2)nc(NC(=O)c2cc(F)cc(Cl)c2)c1CNC(=O)C(C)C.
What is the InChIKey of CID 166482505?
The InChIKey is FWMBXVMZTVXAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BClFN8O3/c1-14(2)23(37)31-13-19-21(34-24(38)16-8-17(27)10-18(28)9-16)33-22(36(19)26)25(39)30-12-15-4-5-20(29-11-15)35-7-3-6-32-35/h3-11,14H,12-13H2,1-2H3,(H,30,39)(H,31,37)(H,34,38).
What are the key properties of CID 166482505?
CID 166482505 has a molecular weight of 548.78 g/mol, XLogP of 2.64, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166482505 is sourced from PubChem (CID 166482505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).