3-[[5-[3-[(2S)-2-amino-2-carboxyethoxy]quinolin-6-yl]-4-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid

C29H22ClF2N5O5 — CID 166923435

About 3-[[5-[3-[(2S)-2-amino-2-carboxyethoxy]quinolin-6-yl]-4-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid

3-[[5-[3-[(2S)-2-amino-2-carboxyethoxy]quinolin-6-yl]-4-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid (PubChem CID 166923435) has the molecular formula C29H22ClF2N5O5 and a molecular weight of 593.97 g/mol. Its IUPAC name is 3-[[5-[3-[(2S)-2-amino-2-carboxyethoxy]quinolin-6-yl]-4-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 3-[[5-[3-[(2S)-2-amino-2-carboxyethoxy]quinolin-6-yl]-4-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid
• PubChem CID: 166923435
• Molecular Formula: C29H22ClF2N5O5
• Molecular Weight: 593.97 g/mol
• Exact Mass: 593.13
• IUPAC Name: 3-[[5-[3-[(2S)-2-amino-2-carboxyethoxy]quinolin-6-yl]-4-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid
• SMILES: N[C@@H](COc1cnc2ccc(-c3[nH]c(CNc4cccc(C(=O)O)c4F)nc3-c3ccc(F)c(Cl)c3)cc2c1)C(=O)O
• InChI: InChI=1S/C29H22ClF2N5O5/c30-19-10-15(4-6-20(19)31)27-26(36-24(37-27)12-35-23-3-1-2-18(25(23)32)28(38)39)14-5-7-22-16(8-14)9-17(11-34-22)42-13-21(33)29(40)41/h1-11,21,35H,12-13,33H2,(H,36,37)(H,38,39)(H,40,41)/t21-/m0/s1
• InChIKey: NWZNMXXRKJTKOR-NRFANRHFSA-N
• XLogP: 5.32
• TPSA: 163.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.97
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[[5-[3-[(2S)-2-amino-2-carboxyethoxy]quinolin-6-yl]-4-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid (CID 166923435) is 3-[[5-[3-[(2S)-2-amino-2-carboxyethoxy]quinolin-6-yl]-4-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid.

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

The canonical SMILES for 3-[[5-[3-[(2S)-2-amino-2-carboxyethoxy]quinolin-6-yl]-4-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid is N[C@@H](COc1cnc2ccc(-c3[nH]c(CNc4cccc(C(=O)O)c4F)nc3-c3ccc(F)c(Cl)c3)cc2c1)C(=O)O.

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

The InChIKey is NWZNMXXRKJTKOR-NRFANRHFSA-N. The full InChI is InChI=1S/C29H22ClF2N5O5/c30-19-10-15(4-6-20(19)31)27-26(36-24(37-27)12-35-23-3-1-2-18(25(23)32)28(38)39)14-5-7-22-16(8-14)9-17(11-34-22)42-13-21(33)29(40)41/h1-11,21,35H,12-13,33H2,(H,36,37)(H,38,39)(H,40,41)/t21-/m0/s1.

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

3-[[5-[3-[(2S)-2-amino-2-carboxyethoxy]quinolin-6-yl]-4-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid has a molecular weight of 593.97 g/mol, XLogP of 5.32, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[3-[(2S)-2-amino-2-carboxyethoxy]quinolin-6-yl]-4-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid is sourced from PubChem (CID 166923435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).