3-[4-[8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-cyanoimino-3-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylic acid

C32H27F3N8O4 — CID 90422673

About 3-[4-[8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-cyanoimino-3-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylic acid

3-[4-[8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-cyanoimino-3-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylic acid (PubChem CID 90422673) has the molecular formula C32H27F3N8O4 and a molecular weight of 644.61 g/mol. Its IUPAC name is 3-[4-[8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-cyanoimino-3-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-cyanoimino-3-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylic acid
• PubChem CID: 90422673
• Molecular Formula: C32H27F3N8O4
• Molecular Weight: 644.61 g/mol
• Exact Mass: 644.21
• IUPAC Name: 3-[4-[8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-cyanoimino-3-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylic acid
• SMILES: CCOC(=O)CC1(c2ccc(-n3/c(=N/C#N)n(C)c4cnc5ccc(-c6cnc(N)c(C(F)(F)F)c6)cc5c43)cc2)CN(C(=O)O)C1
• InChI: InChI=1S/C32H27F3N8O4/c1-3-47-26(44)12-31(15-42(16-31)30(45)46)20-5-7-21(8-6-20)43-27-22-10-18(19-11-23(32(33,34)35)28(37)39-13-19)4-9-24(22)38-14-25(27)41(2)29(43)40-17-36/h4-11,13-14H,3,12,15-16H2,1-2H3,(H2,37,39)(H,45,46)/b40-29+
• InChIKey: GJJFAXYWPMBRFY-JVFAEYSFSA-N
• XLogP: 4.75
• TPSA: 164.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.61
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-cyanoimino-3-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylic acid?

The IUPAC name of 3-[4-[8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-cyanoimino-3-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylic acid (CID 90422673) is 3-[4-[8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-cyanoimino-3-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylic acid.

What is the SMILES notation for 3-[4-[8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-cyanoimino-3-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylic acid?

The canonical SMILES for 3-[4-[8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-cyanoimino-3-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylic acid is CCOC(=O)CC1(c2ccc(-n3/c(=N/C#N)n(C)c4cnc5ccc(-c6cnc(N)c(C(F)(F)F)c6)cc5c43)cc2)CN(C(=O)O)C1.

What is the InChIKey of 3-[4-[8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-cyanoimino-3-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylic acid?

The InChIKey is GJJFAXYWPMBRFY-JVFAEYSFSA-N. The full InChI is InChI=1S/C32H27F3N8O4/c1-3-47-26(44)12-31(15-42(16-31)30(45)46)20-5-7-21(8-6-20)43-27-22-10-18(19-11-23(32(33,34)35)28(37)39-13-19)4-9-24(22)38-14-25(27)41(2)29(43)40-17-36/h4-11,13-14H,3,12,15-16H2,1-2H3,(H2,37,39)(H,45,46)/b40-29+.

What are the key properties of 3-[4-[8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-cyanoimino-3-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylic acid?

3-[4-[8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-cyanoimino-3-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylic acid has a molecular weight of 644.61 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-cyanoimino-3-methylimidazo[4,5-c]quinolin-1-yl]phenyl]-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylic acid is sourced from PubChem (CID 90422673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).