3-[[4-[3-(2-aminoethoxy)quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid

C28H25FN6O3 — CID 166923130

About 3-[[4-[3-(2-aminoethoxy)quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid

3-[[4-[3-(2-aminoethoxy)quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid (PubChem CID 166923130) has the molecular formula C28H25FN6O3 and a molecular weight of 512.55 g/mol. Its IUPAC name is 3-[[4-[3-(2-aminoethoxy)quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[3-(2-aminoethoxy)quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid
• PubChem CID: 166923130
• Molecular Formula: C28H25FN6O3
• Molecular Weight: 512.55 g/mol
• Exact Mass: 512.20
• IUPAC Name: 3-[[4-[3-(2-aminoethoxy)quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid
• SMILES: Cc1cccc(-c2[nH]c(CNc3cccc(C(=O)O)c3F)nc2-c2ccc3ncc(OCCN)cc3c2)n1
• InChI: InChI=1S/C28H25FN6O3/c1-16-4-2-7-23(33-16)27-26(17-8-9-21-18(12-17)13-19(14-31-21)38-11-10-30)34-24(35-27)15-32-22-6-3-5-20(25(22)29)28(36)37/h2-9,12-14,32H,10-11,15,30H2,1H3,(H,34,35)(H,36,37)
• InChIKey: NRPYMQWBPUFHJF-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 139.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.55
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(2-aminoethoxy)quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid?

The IUPAC name of 3-[[4-[3-(2-aminoethoxy)quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid (CID 166923130) is 3-[[4-[3-(2-aminoethoxy)quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid.

What is the SMILES notation for 3-[[4-[3-(2-aminoethoxy)quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid?

The canonical SMILES for 3-[[4-[3-(2-aminoethoxy)quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid is Cc1cccc(-c2[nH]c(CNc3cccc(C(=O)O)c3F)nc2-c2ccc3ncc(OCCN)cc3c2)n1.

What is the InChIKey of 3-[[4-[3-(2-aminoethoxy)quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid?

The InChIKey is NRPYMQWBPUFHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O3/c1-16-4-2-7-23(33-16)27-26(17-8-9-21-18(12-17)13-19(14-31-21)38-11-10-30)34-24(35-27)15-32-22-6-3-5-20(25(22)29)28(36)37/h2-9,12-14,32H,10-11,15,30H2,1H3,(H,34,35)(H,36,37).

What are the key properties of 3-[[4-[3-(2-aminoethoxy)quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid?

3-[[4-[3-(2-aminoethoxy)quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid has a molecular weight of 512.55 g/mol, XLogP of 4.78, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[3-(2-aminoethoxy)quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid is sourced from PubChem (CID 166923130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).