2-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]acetic acid

C27H24F6N4O2 — CID 10437543

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]acetic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(NC(C(=O)O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H24F6N4O2/c1-4-21-36-22-14(2)9-15(3)34-24(22)37(21)13-16-5-7-20(8-6-16)35-23(25(38)39)17-10-18(26(28,29)30)12-19(11-17)27(31,32)33/h5-12,23,35H,4,13H2,1-3H3,(H,38,39)
InChIKeyYGTGXBGVWRJJFN-UHFFFAOYSA-N
MW550.50 g/mol
LogP6.93
Rot. Bonds7

About 2-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]acetic acid

2-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]acetic acid (PubChem CID 10437543) has the molecular formula C27H24F6N4O2 and a molecular weight of 550.50 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]acetic acid
PubChem CID10437543
Molecular FormulaC27H24F6N4O2
Molecular Weight550.50 g/mol
Exact Mass550.18
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]acetic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(NC(C(=O)O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H24F6N4O2/c1-4-21-36-22-14(2)9-15(3)34-24(22)37(21)13-16-5-7-20(8-6-16)35-23(25(38)39)17-10-18(26(28,29)30)12-19(11-17)27(31,32)33/h5-12,23,35H,4,13H2,1-3H3,(H,38,39)
InChIKeyYGTGXBGVWRJJFN-UHFFFAOYSA-N
XLogP6.93
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.50
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]acetic acid?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]acetic acid (CID 10437543) is 2-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]acetic acid.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]acetic acid?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]acetic acid is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(NC(C(=O)O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]acetic acid?
The InChIKey is YGTGXBGVWRJJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F6N4O2/c1-4-21-36-22-14(2)9-15(3)34-24(22)37(21)13-16-5-7-20(8-6-16)35-23(25(38)39)17-10-18(26(28,29)30)12-19(11-17)27(31,32)33/h5-12,23,35H,4,13H2,1-3H3,(H,38,39).
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]acetic acid?
2-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]acetic acid has a molecular weight of 550.50 g/mol, XLogP of 6.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]acetic acid is sourced from PubChem (CID 10437543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).