4-[3-[4-(chloromethyl)phenyl]-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-2-yl]-1,2-oxazol-3-amine

C21H14ClFN6O — CID 171494286

IUPAC4-[3-[4-(chloromethyl)phenyl]-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-2-yl]-1,2-oxazol-3-amine
SMILESNc1nocc1-c1nc2ccc(-c3ccc(F)cn3)nc2n1-c1ccc(CCl)cc1
InChIInChI=1S/C21H14ClFN6O/c22-9-12-1-4-14(5-2-12)29-20(15-11-30-28-19(15)24)27-18-8-7-17(26-21(18)29)16-6-3-13(23)10-25-16/h1-8,10-11H,9H2,(H2,24,28)
InChIKeyFPLYUXSCXDJACY-UHFFFAOYSA-N
MW420.84 g/mol
LogP4.60
Rot. Bonds4

About 4-[3-[4-(chloromethyl)phenyl]-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-2-yl]-1,2-oxazol-3-amine

4-[3-[4-(chloromethyl)phenyl]-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-2-yl]-1,2-oxazol-3-amine (PubChem CID 171494286) has the molecular formula C21H14ClFN6O and a molecular weight of 420.84 g/mol. Its IUPAC name is 4-[3-[4-(chloromethyl)phenyl]-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-2-yl]-1,2-oxazol-3-amine.

Molecular Properties

Compound Name4-[3-[4-(chloromethyl)phenyl]-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-2-yl]-1,2-oxazol-3-amine
PubChem CID171494286
Molecular FormulaC21H14ClFN6O
Molecular Weight420.84 g/mol
Exact Mass420.09
IUPAC Name4-[3-[4-(chloromethyl)phenyl]-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-2-yl]-1,2-oxazol-3-amine
SMILESNc1nocc1-c1nc2ccc(-c3ccc(F)cn3)nc2n1-c1ccc(CCl)cc1
InChIInChI=1S/C21H14ClFN6O/c22-9-12-1-4-14(5-2-12)29-20(15-11-30-28-19(15)24)27-18-8-7-17(26-21(18)29)16-6-3-13(23)10-25-16/h1-8,10-11H,9H2,(H2,24,28)
InChIKeyFPLYUXSCXDJACY-UHFFFAOYSA-N
XLogP4.60
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.84
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(chloromethyl)phenyl]-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-2-yl]-1,2-oxazol-3-amine?
The IUPAC name of 4-[3-[4-(chloromethyl)phenyl]-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-2-yl]-1,2-oxazol-3-amine (CID 171494286) is 4-[3-[4-(chloromethyl)phenyl]-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-2-yl]-1,2-oxazol-3-amine.
What is the SMILES notation for 4-[3-[4-(chloromethyl)phenyl]-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-2-yl]-1,2-oxazol-3-amine?
The canonical SMILES for 4-[3-[4-(chloromethyl)phenyl]-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-2-yl]-1,2-oxazol-3-amine is Nc1nocc1-c1nc2ccc(-c3ccc(F)cn3)nc2n1-c1ccc(CCl)cc1.
What is the InChIKey of 4-[3-[4-(chloromethyl)phenyl]-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-2-yl]-1,2-oxazol-3-amine?
The InChIKey is FPLYUXSCXDJACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN6O/c22-9-12-1-4-14(5-2-12)29-20(15-11-30-28-19(15)24)27-18-8-7-17(26-21(18)29)16-6-3-13(23)10-25-16/h1-8,10-11H,9H2,(H2,24,28).
What are the key properties of 4-[3-[4-(chloromethyl)phenyl]-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-2-yl]-1,2-oxazol-3-amine?
4-[3-[4-(chloromethyl)phenyl]-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-2-yl]-1,2-oxazol-3-amine has a molecular weight of 420.84 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(chloromethyl)phenyl]-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-2-yl]-1,2-oxazol-3-amine is sourced from PubChem (CID 171494286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).