2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1H-pyrrol-3-yl]phenyl]propanoic acid

C26H28FN5O2 — CID 69014825

IUPAC2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1H-pyrrol-3-yl]phenyl]propanoic acid
SMILESCCc1cc(F)cc(C)c1NC(Cc1ccc(-c2c[nH]c(CNc3ncc[nH]3)c2)cc1)C(=O)O
InChIInChI=1S/C26H28FN5O2/c1-3-18-12-21(27)10-16(2)24(18)32-23(25(33)34)11-17-4-6-19(7-5-17)20-13-22(30-14-20)15-31-26-28-8-9-29-26/h4-10,12-14,23,30,32H,3,11,15H2,1-2H3,(H,33,34)(H2,28,29,31)
InChIKeyPEFBQWSCCIXKQX-UHFFFAOYSA-N
MW461.54 g/mol
LogP5.13
Rot. Bonds10

About 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1H-pyrrol-3-yl]phenyl]propanoic acid

2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1H-pyrrol-3-yl]phenyl]propanoic acid (PubChem CID 69014825) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1H-pyrrol-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1H-pyrrol-3-yl]phenyl]propanoic acid
PubChem CID69014825
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC Name2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1H-pyrrol-3-yl]phenyl]propanoic acid
SMILESCCc1cc(F)cc(C)c1NC(Cc1ccc(-c2c[nH]c(CNc3ncc[nH]3)c2)cc1)C(=O)O
InChIInChI=1S/C26H28FN5O2/c1-3-18-12-21(27)10-16(2)24(18)32-23(25(33)34)11-17-4-6-19(7-5-17)20-13-22(30-14-20)15-31-26-28-8-9-29-26/h4-10,12-14,23,30,32H,3,11,15H2,1-2H3,(H,33,34)(H2,28,29,31)
InChIKeyPEFBQWSCCIXKQX-UHFFFAOYSA-N
XLogP5.13
TPSA105.83 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[(1H-imidazol-2-ylamino)methyl]thiophen-2-yl]phenyl]propanoic acid
CID 69007172
3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1H-pyrrol-2-yl]phenyl]-2-(2,4,6-trimethylanilino)propanoic acid
CID 69010696
2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[5-[[(4-methyl-2-pyridinyl)amino]methyl]-1H-pyrrol-2-yl]phenyl]propanoic acid
CID 69008386
2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[5-[(1H-imidazol-2-ylamino)methyl]thiophen-2-yl]phenyl]propanoic acid
CID 69010991
2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[(1H-imidazol-2-ylamino)methyl]furan-2-yl]phenyl]propanoic acid
CID 24874636
3-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-1,2-thiazol-3-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid
CID 69010291
3-[4-[3-[(1H-benzimidazol-2-ylamino)methyl]-1,2-oxazol-5-yl]phenyl]-2-(2-ethyl-4-fluoro-6-methylanilino)propanoic acid
CID 69011951
2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]imidazol-1-yl]phenyl]propanoic acid
CID 69008455
3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
CID 69006556
2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid
CID 69011782
3-[4-[2-[(1H-imidazol-2-ylamino)methyl]-1,3-thiazol-4-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
CID 69010736
2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]-1H-pyrrol-2-yl]phenyl]propanoic acid
CID 24874854

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1H-pyrrol-3-yl]phenyl]propanoic acid?
The IUPAC name of 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1H-pyrrol-3-yl]phenyl]propanoic acid (CID 69014825) is 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1H-pyrrol-3-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1H-pyrrol-3-yl]phenyl]propanoic acid?
The canonical SMILES for 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1H-pyrrol-3-yl]phenyl]propanoic acid is CCc1cc(F)cc(C)c1NC(Cc1ccc(-c2c[nH]c(CNc3ncc[nH]3)c2)cc1)C(=O)O.
What is the InChIKey of 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1H-pyrrol-3-yl]phenyl]propanoic acid?
The InChIKey is PEFBQWSCCIXKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-3-18-12-21(27)10-16(2)24(18)32-23(25(33)34)11-17-4-6-19(7-5-17)20-13-22(30-14-20)15-31-26-28-8-9-29-26/h4-10,12-14,23,30,32H,3,11,15H2,1-2H3,(H,33,34)(H2,28,29,31).
What are the key properties of 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1H-pyrrol-3-yl]phenyl]propanoic acid?
2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1H-pyrrol-3-yl]phenyl]propanoic acid has a molecular weight of 461.54 g/mol, XLogP of 5.13, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1H-pyrrol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 69014825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).