ethyl 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]propanoate

C28H29F2N3O2 — CID 10600694

IUPACethyl 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)c1ccc(F)cc1F
InChIInChI=1S/C28H29F2N3O2/c1-5-25-32-27-17(3)13-18(4)31-28(27)33(25)16-19-7-9-20(10-8-19)23(15-26(34)35-6-2)22-12-11-21(29)14-24(22)30/h7-14,23H,5-6,15-16H2,1-4H3
InChIKeySBXRBLJFPQZUDM-UHFFFAOYSA-N
MW477.56 g/mol
LogP6.02
Rot. Bonds8

About ethyl 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]propanoate

ethyl 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]propanoate (PubChem CID 10600694) has the molecular formula C28H29F2N3O2 and a molecular weight of 477.56 g/mol. Its IUPAC name is ethyl 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]propanoate
PubChem CID10600694
Molecular FormulaC28H29F2N3O2
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Nameethyl 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)c1ccc(F)cc1F
InChIInChI=1S/C28H29F2N3O2/c1-5-25-32-27-17(3)13-18(4)31-28(27)33(25)16-19-7-9-20(10-8-19)23(15-26(34)35-6-2)22-12-11-21(29)14-24(22)30/h7-14,23H,5-6,15-16H2,1-4H3
InChIKeySBXRBLJFPQZUDM-UHFFFAOYSA-N
XLogP6.02
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]propanoate?
The IUPAC name of ethyl 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]propanoate (CID 10600694) is ethyl 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]propanoate is CCOC(=O)CC(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)c1ccc(F)cc1F.
What is the InChIKey of ethyl 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]propanoate?
The InChIKey is SBXRBLJFPQZUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N3O2/c1-5-25-32-27-17(3)13-18(4)31-28(27)33(25)16-19-7-9-20(10-8-19)23(15-26(34)35-6-2)22-12-11-21(29)14-24(22)30/h7-14,23H,5-6,15-16H2,1-4H3.
What are the key properties of ethyl 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]propanoate?
ethyl 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]propanoate has a molecular weight of 477.56 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-difluorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]propanoate is sourced from PubChem (CID 10600694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).