4-[2-[2-[[3-[3-[(Z)-2-[5-(aminomethyl)-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid

C41H47FN6O4 — CID 166648567

About 4-[2-[2-[[3-[3-[(Z)-2-[5-(aminomethyl)-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid

4-[2-[2-[[3-[3-[(Z)-2-[5-(aminomethyl)-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 166648567) has the molecular formula C41H47FN6O4 and a molecular weight of 706.86 g/mol. Its IUPAC name is 4-[2-[2-[[3-[3-[(Z)-2-[5-(aminomethyl)-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[[3-[3-[(Z)-2-[5-(aminomethyl)-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid
• PubChem CID: 166648567
• Molecular Formula: C41H47FN6O4
• Molecular Weight: 706.86 g/mol
• Exact Mass: 706.36
• IUPAC Name: 4-[2-[2-[[3-[3-[(Z)-2-[5-(aminomethyl)-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid
• SMILES: COc1cc(/C(F)=C/c2cccc(-c3cccc(NC(=O)c4nc5c(n4C)CCN(CCC46CCC(C(=O)O)(CC4)C6)C5)c3C)c2C)ncc1CN
• InChI: InChI=1S/C41H47FN6O4/c1-25-27(19-31(42)33-20-36(52-4)28(21-43)22-44-33)7-5-8-29(25)30-9-6-10-32(26(30)2)46-38(49)37-45-34-23-48(17-11-35(34)47(37)3)18-16-40-12-14-41(24-40,15-13-40)39(50)51/h5-10,19-20,22H,11-18,21,23-24,43H2,1-4H3,(H,46,49)(H,50,51)/b31-19-
• InChIKey: MIFKZJDVFLIFLP-DXJNIWACSA-N
• XLogP: 7.07
• TPSA: 135.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.86
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[3-[3-[(Z)-2-[5-(aminomethyl)-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid?

The IUPAC name of 4-[2-[2-[[3-[3-[(Z)-2-[5-(aminomethyl)-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid (CID 166648567) is 4-[2-[2-[[3-[3-[(Z)-2-[5-(aminomethyl)-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid.

What is the SMILES notation for 4-[2-[2-[[3-[3-[(Z)-2-[5-(aminomethyl)-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid?

The canonical SMILES for 4-[2-[2-[[3-[3-[(Z)-2-[5-(aminomethyl)-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid is COc1cc(/C(F)=C/c2cccc(-c3cccc(NC(=O)c4nc5c(n4C)CCN(CCC46CCC(C(=O)O)(CC4)C6)C5)c3C)c2C)ncc1CN.

What is the InChIKey of 4-[2-[2-[[3-[3-[(Z)-2-[5-(aminomethyl)-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid?

The InChIKey is MIFKZJDVFLIFLP-DXJNIWACSA-N. The full InChI is InChI=1S/C41H47FN6O4/c1-25-27(19-31(42)33-20-36(52-4)28(21-43)22-44-33)7-5-8-29(25)30-9-6-10-32(26(30)2)46-38(49)37-45-34-23-48(17-11-35(34)47(37)3)18-16-40-12-14-41(24-40,15-13-40)39(50)51/h5-10,19-20,22H,11-18,21,23-24,43H2,1-4H3,(H,46,49)(H,50,51)/b31-19-.

What are the key properties of 4-[2-[2-[[3-[3-[(Z)-2-[5-(aminomethyl)-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid?

4-[2-[2-[[3-[3-[(Z)-2-[5-(aminomethyl)-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 706.86 g/mol, XLogP of 7.07, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[[3-[3-[(Z)-2-[5-(aminomethyl)-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 166648567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).