5-[[4-[3-[(2R)-2-aminopropoxy]quinolin-6-yl]-5-(4-fluorophenyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid

C29H25F2N5O3 — CID 166923434

About 5-[[4-[3-[(2R)-2-aminopropoxy]quinolin-6-yl]-5-(4-fluorophenyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid

5-[[4-[3-[(2R)-2-aminopropoxy]quinolin-6-yl]-5-(4-fluorophenyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid (PubChem CID 166923434) has the molecular formula C29H25F2N5O3 and a molecular weight of 529.55 g/mol. Its IUPAC name is 5-[[4-[3-[(2R)-2-aminopropoxy]quinolin-6-yl]-5-(4-fluorophenyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 5-[[4-[3-[(2R)-2-aminopropoxy]quinolin-6-yl]-5-(4-fluorophenyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid
• PubChem CID: 166923434
• Molecular Formula: C29H25F2N5O3
• Molecular Weight: 529.55 g/mol
• Exact Mass: 529.19
• IUPAC Name: 5-[[4-[3-[(2R)-2-aminopropoxy]quinolin-6-yl]-5-(4-fluorophenyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid
• SMILES: C[C@@H](N)COc1cnc2ccc(-c3nc(CNc4ccc(F)c(C(=O)O)c4)[nH]c3-c3ccc(F)cc3)cc2c1
• InChI: InChI=1S/C29H25F2N5O3/c1-16(32)15-39-22-11-19-10-18(4-9-25(19)34-13-22)28-27(17-2-5-20(30)6-3-17)35-26(36-28)14-33-21-7-8-24(31)23(12-21)29(37)38/h2-13,16,33H,14-15,32H2,1H3,(H,35,36)(H,37,38)/t16-/m1/s1
• InChIKey: DOJPYDMVEAMVCR-MRXNPFEDSA-N
• XLogP: 5.61
• TPSA: 126.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.55
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[[4-[3-[(2R)-2-aminopropoxy]quinolin-6-yl]-5-(4-fluorophenyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid (CID 166923434) is 5-[[4-[3-[(2R)-2-aminopropoxy]quinolin-6-yl]-5-(4-fluorophenyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid.

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

The canonical SMILES for 5-[[4-[3-[(2R)-2-aminopropoxy]quinolin-6-yl]-5-(4-fluorophenyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid is C[C@@H](N)COc1cnc2ccc(-c3nc(CNc4ccc(F)c(C(=O)O)c4)[nH]c3-c3ccc(F)cc3)cc2c1.

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

The InChIKey is DOJPYDMVEAMVCR-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H25F2N5O3/c1-16(32)15-39-22-11-19-10-18(4-9-25(19)34-13-22)28-27(17-2-5-20(30)6-3-17)35-26(36-28)14-33-21-7-8-24(31)23(12-21)29(37)38/h2-13,16,33H,14-15,32H2,1H3,(H,35,36)(H,37,38)/t16-/m1/s1.

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

5-[[4-[3-[(2R)-2-aminopropoxy]quinolin-6-yl]-5-(4-fluorophenyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid has a molecular weight of 529.55 g/mol, XLogP of 5.61, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[3-[(2R)-2-aminopropoxy]quinolin-6-yl]-5-(4-fluorophenyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid is sourced from PubChem (CID 166923434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).