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

C45H49Cl2FN6O4 — CID 166058568

About 4-[2-[2-[[3-[3-[(Z)-2-[5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-chlorophenyl]-2-chlorophenyl]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-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-chlorophenyl]-2-chlorophenyl]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 166058568) has the molecular formula C45H49Cl2FN6O4 and a molecular weight of 827.83 g/mol. Its IUPAC name is 4-[2-[2-[[3-[3-[(Z)-2-[5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-chlorophenyl]-2-chlorophenyl]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-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-chlorophenyl]-2-chlorophenyl]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: 166058568
• Molecular Formula: C45H49Cl2FN6O4
• Molecular Weight: 827.83 g/mol
• Exact Mass: 826.32
• IUPAC Name: 4-[2-[2-[[3-[3-[(Z)-2-[5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-chlorophenyl]-2-chlorophenyl]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)c3Cl)c2Cl)ncc1CN1CC2CCC1C2
• InChI: InChI=1S/C45H49Cl2FN6O4/c1-52-37-11-17-53(18-16-44-12-14-45(26-44,15-13-44)43(56)57)25-36(37)50-41(52)42(55)51-34-8-4-7-32(40(34)47)31-6-3-5-28(39(31)46)20-33(48)35-21-38(58-2)29(22-49-35)24-54-23-27-9-10-30(54)19-27/h3-8,20-22,27,30H,9-19,23-26H2,1-2H3,(H,51,55)(H,56,57)/b33-20-
• InChIKey: KLUCCXKSRLFDOL-UCMJSZAQSA-N
• XLogP: 9.28
• TPSA: 112.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.83
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[3-[3-[(Z)-2-[5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-chlorophenyl]-2-chlorophenyl]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-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-chlorophenyl]-2-chlorophenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid (CID 166058568) is 4-[2-[2-[[3-[3-[(Z)-2-[5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-chlorophenyl]-2-chlorophenyl]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-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-chlorophenyl]-2-chlorophenyl]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-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-chlorophenyl]-2-chlorophenyl]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)c3Cl)c2Cl)ncc1CN1CC2CCC1C2.

What is the InChIKey of 4-[2-[2-[[3-[3-[(Z)-2-[5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-chlorophenyl]-2-chlorophenyl]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 KLUCCXKSRLFDOL-UCMJSZAQSA-N. The full InChI is InChI=1S/C45H49Cl2FN6O4/c1-52-37-11-17-53(18-16-44-12-14-45(26-44,15-13-44)43(56)57)25-36(37)50-41(52)42(55)51-34-8-4-7-32(40(34)47)31-6-3-5-28(39(31)46)20-33(48)35-21-38(58-2)29(22-49-35)24-54-23-27-9-10-30(54)19-27/h3-8,20-22,27,30H,9-19,23-26H2,1-2H3,(H,51,55)(H,56,57)/b33-20-.

What are the key properties of 4-[2-[2-[[3-[3-[(Z)-2-[5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-chlorophenyl]-2-chlorophenyl]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-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-chlorophenyl]-2-chlorophenyl]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 827.83 g/mol, XLogP of 9.28, 12 rotatable bonds, 2 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-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-4-methoxy-2-pyridinyl]-2-fluoroethenyl]-2-chlorophenyl]-2-chlorophenyl]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 166058568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).