2-(2,5-difluorophenyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-prop-2-enylanilino]acetic acid

C28H28F2N4O2 — CID 10345459

IUPAC2-(2,5-difluorophenyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-prop-2-enylanilino]acetic acid
SMILESC=CCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)C(C(=O)O)c1cc(F)ccc1F
InChIInChI=1S/C28H28F2N4O2/c1-5-13-33(26(28(35)36)22-15-20(29)9-12-23(22)30)21-10-7-19(8-11-21)16-34-24(6-2)32-25-17(3)14-18(4)31-27(25)34/h5,7-12,14-15,26H,1,6,13,16H2,2-4H3,(H,35,36)
InChIKeyHTEDINUDVZQVRJ-UHFFFAOYSA-N
MW490.55 g/mol
LogP5.76
Rot. Bonds9

About 2-(2,5-difluorophenyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-prop-2-enylanilino]acetic acid

2-(2,5-difluorophenyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-prop-2-enylanilino]acetic acid (PubChem CID 10345459) has the molecular formula C28H28F2N4O2 and a molecular weight of 490.55 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-prop-2-enylanilino]acetic acid.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-prop-2-enylanilino]acetic acid
PubChem CID10345459
Molecular FormulaC28H28F2N4O2
Molecular Weight490.55 g/mol
Exact Mass490.22
IUPAC Name2-(2,5-difluorophenyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-prop-2-enylanilino]acetic acid
SMILESC=CCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)C(C(=O)O)c1cc(F)ccc1F
InChIInChI=1S/C28H28F2N4O2/c1-5-13-33(26(28(35)36)22-15-20(29)9-12-23(22)30)21-10-7-19(8-11-21)16-34-24(6-2)32-25-17(3)14-18(4)31-27(25)34/h5,7-12,14-15,26H,1,6,13,16H2,2-4H3,(H,35,36)
InChIKeyHTEDINUDVZQVRJ-UHFFFAOYSA-N
XLogP5.76
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.55
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-prop-2-enylanilino]acetic acid?
The IUPAC name of 2-(2,5-difluorophenyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-prop-2-enylanilino]acetic acid (CID 10345459) is 2-(2,5-difluorophenyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-prop-2-enylanilino]acetic acid.
What is the SMILES notation for 2-(2,5-difluorophenyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-prop-2-enylanilino]acetic acid?
The canonical SMILES for 2-(2,5-difluorophenyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-prop-2-enylanilino]acetic acid is C=CCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)C(C(=O)O)c1cc(F)ccc1F.
What is the InChIKey of 2-(2,5-difluorophenyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-prop-2-enylanilino]acetic acid?
The InChIKey is HTEDINUDVZQVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O2/c1-5-13-33(26(28(35)36)22-15-20(29)9-12-23(22)30)21-10-7-19(8-11-21)16-34-24(6-2)32-25-17(3)14-18(4)31-27(25)34/h5,7-12,14-15,26H,1,6,13,16H2,2-4H3,(H,35,36).
What are the key properties of 2-(2,5-difluorophenyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-prop-2-enylanilino]acetic acid?
2-(2,5-difluorophenyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-prop-2-enylanilino]acetic acid has a molecular weight of 490.55 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-prop-2-enylanilino]acetic acid is sourced from PubChem (CID 10345459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).