CID 123986024

C25H21BF3N3O3 — CID 123986024

IUPAC—
SMILES[B]c1ccc2nc(CC)c(C(=O)NCc3ccc(OCc4ccc(OC(F)(F)F)cc4)cc3)n2c1
InChIInChI=1S/C25H21BF3N3O3/c1-2-21-23(32-14-18(26)7-12-22(32)31-21)24(33)30-13-16-3-8-19(9-4-16)34-15-17-5-10-20(11-6-17)35-25(27,28)29/h3-12,14H,2,13,15H2,1H3,(H,30,33)
InChIKeyYTBFQSHWGXOEBU-UHFFFAOYSA-N
MW479.27 g/mol
LogP4.10
Rot. Bonds8

About CID 123986024

CID 123986024 (PubChem CID 123986024) has the molecular formula C25H21BF3N3O3 and a molecular weight of 479.27 g/mol.

Molecular Properties

Compound NameCID 123986024
PubChem CID123986024
Molecular FormulaC25H21BF3N3O3
Molecular Weight479.27 g/mol
Exact Mass479.16
IUPAC Name—
SMILES[B]c1ccc2nc(CC)c(C(=O)NCc3ccc(OCc4ccc(OC(F)(F)F)cc4)cc3)n2c1
InChIInChI=1S/C25H21BF3N3O3/c1-2-21-23(32-14-18(26)7-12-22(32)31-21)24(33)30-13-16-3-8-19(9-4-16)34-15-17-5-10-20(11-6-17)35-25(27,28)29/h3-12,14H,2,13,15H2,1H3,(H,30,33)
InChIKeyYTBFQSHWGXOEBU-UHFFFAOYSA-N
XLogP4.10
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.27
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-ethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 53469785
2-ethyl-N-[[4-[[4-(trifluoromethoxy)phenyl]methylamino]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;methane
CID 161026096
2-ethyl-7-oxido-N-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]pyrazin-7-ium-3-carboxamide
CID 71293862
2-ethyl-7-methyl-N-[[4-[4-(trifluoromethoxy)phenoxy]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 71009979
2-ethyl-7-methyl-N-[[4-[4-(trifluoromethoxy)anilino]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 162601668
6-bromo-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 134816766
6-chloro-2-ethyl-N-[[3-fluoro-4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 135194010
2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 134817161
6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]quinazolin-4-amine
CID 163201719
6-chloro-2-ethyl-N-[[3-fluoro-4-[(3S)-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylpiperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 163202133
N-[[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]methyl]-2-ethyl-6-methoxyimidazo[1,2-a]pyridine-3-carboxamide
CID 121442204
2-ethyl-6-iodo-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 71009847

Frequently Asked Questions

What is the IUPAC name of CID 123986024?
The IUPAC name of CID 123986024 (CID 123986024) is not available.
What is the SMILES notation for CID 123986024?
The canonical SMILES for CID 123986024 is [B]c1ccc2nc(CC)c(C(=O)NCc3ccc(OCc4ccc(OC(F)(F)F)cc4)cc3)n2c1.
What is the InChIKey of CID 123986024?
The InChIKey is YTBFQSHWGXOEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BF3N3O3/c1-2-21-23(32-14-18(26)7-12-22(32)31-21)24(33)30-13-16-3-8-19(9-4-16)34-15-17-5-10-20(11-6-17)35-25(27,28)29/h3-12,14H,2,13,15H2,1H3,(H,30,33).
What are the key properties of CID 123986024?
CID 123986024 has a molecular weight of 479.27 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123986024 is sourced from PubChem (CID 123986024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).