methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-imidazo[4,5-c]pyridine-6-carboxylate

C25H25FN4O2 — CID 155318972

About methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-imidazo[4,5-c]pyridine-6-carboxylate

methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-imidazo[4,5-c]pyridine-6-carboxylate (PubChem CID 155318972) has the molecular formula C25H25FN4O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-imidazo[4,5-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-imidazo[4,5-c]pyridine-6-carboxylate
• PubChem CID: 155318972
• Molecular Formula: C25H25FN4O2
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.20
• IUPAC Name: methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-imidazo[4,5-c]pyridine-6-carboxylate
• SMILES: COC(=O)c1cc2nc([C@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2cn1
• InChI: InChI=1S/C25H25FN4O2/c1-14(24-29-21-12-22(25(31)32-2)28-13-23(21)30-24)15-3-5-16(6-4-15)18-9-10-27-20-8-7-17(26)11-19(18)20/h7-16H,3-6H2,1-2H3,(H,29,30)/t14-,15?,16?/m1/s1
• InChIKey: NGIBUUKAJCHKTH-QQFBHYJXSA-N
• XLogP: 5.51
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.50
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-imidazo[4,5-c]pyridine-6-carboxylate?

The IUPAC name of methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-imidazo[4,5-c]pyridine-6-carboxylate (CID 155318972) is methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-imidazo[4,5-c]pyridine-6-carboxylate.

What is the SMILES notation for methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-imidazo[4,5-c]pyridine-6-carboxylate?

The canonical SMILES for methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-imidazo[4,5-c]pyridine-6-carboxylate is COC(=O)c1cc2nc([C@H](C)C3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2cn1.

What is the InChIKey of methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-imidazo[4,5-c]pyridine-6-carboxylate?

The InChIKey is NGIBUUKAJCHKTH-QQFBHYJXSA-N. The full InChI is InChI=1S/C25H25FN4O2/c1-14(24-29-21-12-22(25(31)32-2)28-13-23(21)30-24)15-3-5-16(6-4-15)18-9-10-27-20-8-7-17(26)11-19(18)20/h7-16H,3-6H2,1-2H3,(H,29,30)/t14-,15?,16?/m1/s1.

What are the key properties of methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-imidazo[4,5-c]pyridine-6-carboxylate?

methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-imidazo[4,5-c]pyridine-6-carboxylate has a molecular weight of 432.50 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-imidazo[4,5-c]pyridine-6-carboxylate is sourced from PubChem (CID 155318972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).