N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-2-[(2R)-6,6-dimethyloxan-2-yl]acetamide

C21H22ClFN4O2 — CID 90448053

IUPACN-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-2-[(2R)-6,6-dimethyloxan-2-yl]acetamide
SMILESCC1(C)CCC[C@H](CC(=O)Nc2nc3ccc(Cl)nc3n2-c2ccc(F)cc2)O1
InChIInChI=1S/C21H22ClFN4O2/c1-21(2)11-3-4-15(29-21)12-18(28)26-20-24-16-9-10-17(22)25-19(16)27(20)14-7-5-13(23)6-8-14/h5-10,15H,3-4,11-12H2,1-2H3,(H,24,26,28)/t15-/m1/s1
InChIKeyGLSXHINBSRDCAP-OAHLLOKOSA-N
MW416.88 g/mol
LogP4.89
Rot. Bonds4

About N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-2-[(2R)-6,6-dimethyloxan-2-yl]acetamide

N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-2-[(2R)-6,6-dimethyloxan-2-yl]acetamide (PubChem CID 90448053) has the molecular formula C21H22ClFN4O2 and a molecular weight of 416.88 g/mol. Its IUPAC name is N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-2-[(2R)-6,6-dimethyloxan-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-2-[(2R)-6,6-dimethyloxan-2-yl]acetamide
PubChem CID90448053
Molecular FormulaC21H22ClFN4O2
Molecular Weight416.88 g/mol
Exact Mass416.14
IUPAC NameN-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-2-[(2R)-6,6-dimethyloxan-2-yl]acetamide
SMILESCC1(C)CCC[C@H](CC(=O)Nc2nc3ccc(Cl)nc3n2-c2ccc(F)cc2)O1
InChIInChI=1S/C21H22ClFN4O2/c1-21(2)11-3-4-15(29-21)12-18(28)26-20-24-16-9-10-17(22)25-19(16)27(20)14-7-5-13(23)6-8-14/h5-10,15H,3-4,11-12H2,1-2H3,(H,24,26,28)/t15-/m1/s1
InChIKeyGLSXHINBSRDCAP-OAHLLOKOSA-N
XLogP4.89
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-2-[(2R)-6,6-dimethyloxan-2-yl]acetamide?
The IUPAC name of N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-2-[(2R)-6,6-dimethyloxan-2-yl]acetamide (CID 90448053) is N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-2-[(2R)-6,6-dimethyloxan-2-yl]acetamide.
What is the SMILES notation for N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-2-[(2R)-6,6-dimethyloxan-2-yl]acetamide?
The canonical SMILES for N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-2-[(2R)-6,6-dimethyloxan-2-yl]acetamide is CC1(C)CCC[C@H](CC(=O)Nc2nc3ccc(Cl)nc3n2-c2ccc(F)cc2)O1.
What is the InChIKey of N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-2-[(2R)-6,6-dimethyloxan-2-yl]acetamide?
The InChIKey is GLSXHINBSRDCAP-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22ClFN4O2/c1-21(2)11-3-4-15(29-21)12-18(28)26-20-24-16-9-10-17(22)25-19(16)27(20)14-7-5-13(23)6-8-14/h5-10,15H,3-4,11-12H2,1-2H3,(H,24,26,28)/t15-/m1/s1.
What are the key properties of N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-2-[(2R)-6,6-dimethyloxan-2-yl]acetamide?
N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-2-[(2R)-6,6-dimethyloxan-2-yl]acetamide has a molecular weight of 416.88 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-3-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-2-[(2R)-6,6-dimethyloxan-2-yl]acetamide is sourced from PubChem (CID 90448053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).