4-[2-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(oxan-4-yl)ethyl]imidazo[4,5-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

C27H31FN4O3 — CID 122648392

IUPAC4-[2-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(oxan-4-yl)ethyl]imidazo[4,5-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)cnc3n2CCC2CCOCC2)cc1F
InChIInChI=1S/C27H31FN4O3/c1-17-26(18(2)35-31-17)21-15-23-27(29-16-21)32(11-8-19-9-12-34-13-10-19)25(30-23)7-5-20-4-6-24(33-3)22(28)14-20/h4,6,14-16,19H,5,7-13H2,1-3H3
InChIKeyIEWJSCQZZKQPMX-UHFFFAOYSA-N
MW478.57 g/mol
LogP5.45
Rot. Bonds8

About 4-[2-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(oxan-4-yl)ethyl]imidazo[4,5-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

4-[2-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(oxan-4-yl)ethyl]imidazo[4,5-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 122648392) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is 4-[2-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(oxan-4-yl)ethyl]imidazo[4,5-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[2-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(oxan-4-yl)ethyl]imidazo[4,5-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID122648392
Molecular FormulaC27H31FN4O3
Molecular Weight478.57 g/mol
Exact Mass478.24
IUPAC Name4-[2-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(oxan-4-yl)ethyl]imidazo[4,5-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)cnc3n2CCC2CCOCC2)cc1F
InChIInChI=1S/C27H31FN4O3/c1-17-26(18(2)35-31-17)21-15-23-27(29-16-21)32(11-8-19-9-12-34-13-10-19)25(30-23)7-5-20-4-6-24(33-3)22(28)14-20/h4,6,14-16,19H,5,7-13H2,1-3H3
InChIKeyIEWJSCQZZKQPMX-UHFFFAOYSA-N
XLogP5.45
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(oxan-4-yl)ethyl]imidazo[4,5-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[2-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(oxan-4-yl)ethyl]imidazo[4,5-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 122648392) is 4-[2-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(oxan-4-yl)ethyl]imidazo[4,5-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[2-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(oxan-4-yl)ethyl]imidazo[4,5-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[2-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(oxan-4-yl)ethyl]imidazo[4,5-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is COc1ccc(CCc2nc3cc(-c4c(C)noc4C)cnc3n2CCC2CCOCC2)cc1F.
What is the InChIKey of 4-[2-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(oxan-4-yl)ethyl]imidazo[4,5-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is IEWJSCQZZKQPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3/c1-17-26(18(2)35-31-17)21-15-23-27(29-16-21)32(11-8-19-9-12-34-13-10-19)25(30-23)7-5-20-4-6-24(33-3)22(28)14-20/h4,6,14-16,19H,5,7-13H2,1-3H3.
What are the key properties of 4-[2-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(oxan-4-yl)ethyl]imidazo[4,5-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
4-[2-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(oxan-4-yl)ethyl]imidazo[4,5-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 478.57 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(oxan-4-yl)ethyl]imidazo[4,5-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 122648392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).