2-[cyclopropyl-[(1-methylimidazol-2-yl)methyl]amino]-2-(5-fluoro-2-methoxyphenyl)acetic acid

C17H20FN3O3 — CID 46984232

IUPAC2-[cyclopropyl-[(1-methylimidazol-2-yl)methyl]amino]-2-(5-fluoro-2-methoxyphenyl)acetic acid
SMILESCOc1ccc(F)cc1C(C(=O)O)N(Cc1nccn1C)C1CC1
InChIInChI=1S/C17H20FN3O3/c1-20-8-7-19-15(20)10-21(12-4-5-12)16(17(22)23)13-9-11(18)3-6-14(13)24-2/h3,6-9,12,16H,4-5,10H2,1-2H3,(H,22,23)
InChIKeyJFYYJRRIFDKBAA-UHFFFAOYSA-N
MW333.36 g/mol
LogP2.36
Rot. Bonds7

About 2-[cyclopropyl-[(1-methylimidazol-2-yl)methyl]amino]-2-(5-fluoro-2-methoxyphenyl)acetic acid

2-[cyclopropyl-[(1-methylimidazol-2-yl)methyl]amino]-2-(5-fluoro-2-methoxyphenyl)acetic acid (PubChem CID 46984232) has the molecular formula C17H20FN3O3 and a molecular weight of 333.36 g/mol. Its IUPAC name is 2-[cyclopropyl-[(1-methylimidazol-2-yl)methyl]amino]-2-(5-fluoro-2-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[(1-methylimidazol-2-yl)methyl]amino]-2-(5-fluoro-2-methoxyphenyl)acetic acid
PubChem CID46984232
Molecular FormulaC17H20FN3O3
Molecular Weight333.36 g/mol
Exact Mass333.15
IUPAC Name2-[cyclopropyl-[(1-methylimidazol-2-yl)methyl]amino]-2-(5-fluoro-2-methoxyphenyl)acetic acid
SMILESCOc1ccc(F)cc1C(C(=O)O)N(Cc1nccn1C)C1CC1
InChIInChI=1S/C17H20FN3O3/c1-20-8-7-19-15(20)10-21(12-4-5-12)16(17(22)23)13-9-11(18)3-6-14(13)24-2/h3,6-9,12,16H,4-5,10H2,1-2H3,(H,22,23)
InChIKeyJFYYJRRIFDKBAA-UHFFFAOYSA-N
XLogP2.36
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[(1-methylimidazol-2-yl)methyl]amino]-2-(5-fluoro-2-methoxyphenyl)acetic acid?
The IUPAC name of 2-[cyclopropyl-[(1-methylimidazol-2-yl)methyl]amino]-2-(5-fluoro-2-methoxyphenyl)acetic acid (CID 46984232) is 2-[cyclopropyl-[(1-methylimidazol-2-yl)methyl]amino]-2-(5-fluoro-2-methoxyphenyl)acetic acid.
What is the SMILES notation for 2-[cyclopropyl-[(1-methylimidazol-2-yl)methyl]amino]-2-(5-fluoro-2-methoxyphenyl)acetic acid?
The canonical SMILES for 2-[cyclopropyl-[(1-methylimidazol-2-yl)methyl]amino]-2-(5-fluoro-2-methoxyphenyl)acetic acid is COc1ccc(F)cc1C(C(=O)O)N(Cc1nccn1C)C1CC1.
What is the InChIKey of 2-[cyclopropyl-[(1-methylimidazol-2-yl)methyl]amino]-2-(5-fluoro-2-methoxyphenyl)acetic acid?
The InChIKey is JFYYJRRIFDKBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3/c1-20-8-7-19-15(20)10-21(12-4-5-12)16(17(22)23)13-9-11(18)3-6-14(13)24-2/h3,6-9,12,16H,4-5,10H2,1-2H3,(H,22,23).
What are the key properties of 2-[cyclopropyl-[(1-methylimidazol-2-yl)methyl]amino]-2-(5-fluoro-2-methoxyphenyl)acetic acid?
2-[cyclopropyl-[(1-methylimidazol-2-yl)methyl]amino]-2-(5-fluoro-2-methoxyphenyl)acetic acid has a molecular weight of 333.36 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[(1-methylimidazol-2-yl)methyl]amino]-2-(5-fluoro-2-methoxyphenyl)acetic acid is sourced from PubChem (CID 46984232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).