2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]imidazol-1-yl]phenyl]propanoic acid

C28H30FN5O3 — CID 69008455

IUPAC2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]imidazol-1-yl]phenyl]propanoic acid
SMILESCCc1cc(F)cc(C)c1NC(Cc1ccc(-n2cnc(CNc3cc(OC)ccn3)c2)cc1)C(=O)O
InChIInChI=1S/C28H30FN5O3/c1-4-20-13-21(29)11-18(2)27(20)33-25(28(35)36)12-19-5-7-23(8-6-19)34-16-22(32-17-34)15-31-26-14-24(37-3)9-10-30-26/h5-11,13-14,16-17,25,33H,4,12,15H2,1-3H3,(H,30,31)(H,35,36)
InChIKeyOJSWXJGUMLYEJO-UHFFFAOYSA-N
MW503.58 g/mol
LogP5.01
Rot. Bonds11

About 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]imidazol-1-yl]phenyl]propanoic acid

2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]imidazol-1-yl]phenyl]propanoic acid (PubChem CID 69008455) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]imidazol-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]imidazol-1-yl]phenyl]propanoic acid
PubChem CID69008455
Molecular FormulaC28H30FN5O3
Molecular Weight503.58 g/mol
Exact Mass503.23
IUPAC Name2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]imidazol-1-yl]phenyl]propanoic acid
SMILESCCc1cc(F)cc(C)c1NC(Cc1ccc(-n2cnc(CNc3cc(OC)ccn3)c2)cc1)C(=O)O
InChIInChI=1S/C28H30FN5O3/c1-4-20-13-21(29)11-18(2)27(20)33-25(28(35)36)12-19-5-7-23(8-6-19)34-16-22(32-17-34)15-31-26-14-24(37-3)9-10-30-26/h5-11,13-14,16-17,25,33H,4,12,15H2,1-3H3,(H,30,31)(H,35,36)
InChIKeyOJSWXJGUMLYEJO-UHFFFAOYSA-N
XLogP5.01
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.58
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]imidazol-1-yl]phenyl]propanoic acid?
The IUPAC name of 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]imidazol-1-yl]phenyl]propanoic acid (CID 69008455) is 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]imidazol-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]imidazol-1-yl]phenyl]propanoic acid?
The canonical SMILES for 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]imidazol-1-yl]phenyl]propanoic acid is CCc1cc(F)cc(C)c1NC(Cc1ccc(-n2cnc(CNc3cc(OC)ccn3)c2)cc1)C(=O)O.
What is the InChIKey of 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]imidazol-1-yl]phenyl]propanoic acid?
The InChIKey is OJSWXJGUMLYEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-4-20-13-21(29)11-18(2)27(20)33-25(28(35)36)12-19-5-7-23(8-6-19)34-16-22(32-17-34)15-31-26-14-24(37-3)9-10-30-26/h5-11,13-14,16-17,25,33H,4,12,15H2,1-3H3,(H,30,31)(H,35,36).
What are the key properties of 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]imidazol-1-yl]phenyl]propanoic acid?
2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]imidazol-1-yl]phenyl]propanoic acid has a molecular weight of 503.58 g/mol, XLogP of 5.01, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]imidazol-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 69008455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).