4-[2-[2-[[2-chloro-3-[3-[[5-[2-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-(trideuteriomethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-(trideuteriomethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid

C50H63ClN8O5 — CID 169273741

About 4-[2-[2-[[2-chloro-3-[3-[[5-[2-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-(trideuteriomethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-(trideuteriomethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid

4-[2-[2-[[2-chloro-3-[3-[[5-[2-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-(trideuteriomethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-(trideuteriomethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 169273741) has the molecular formula C50H63ClN8O5 and a molecular weight of 897.59 g/mol. Its IUPAC name is 4-[2-[2-[[2-chloro-3-[3-[[5-[2-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-(trideuteriomethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-(trideuteriomethyl)-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-[[2-chloro-3-[3-[[5-[2-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-(trideuteriomethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-(trideuteriomethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid
• PubChem CID: 169273741
• Molecular Formula: C50H63ClN8O5
• Molecular Weight: 897.59 g/mol
• Exact Mass: 896.50
• IUPAC Name: 4-[2-[2-[[2-chloro-3-[3-[[5-[2-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-(trideuteriomethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-(trideuteriomethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid
• SMILES: [2H]C([2H])([2H])n1c(C(=O)Nc2cccc(-c3cccc(NC(=O)c4nc5c(n4C([2H])([2H])[2H])CCN(CCC46CCC(C(=O)O)(CC4)C6)C5)c3Cl)c2C)nc2c1CCN(CCC13CCC(COC)(CC1)C3)C2
• InChI: InChI=1S/C50H63ClN8O5/c1-32-33(7-5-9-35(32)54-44(60)42-52-37-27-58(23-11-39(37)56(42)2)25-21-47-13-15-49(29-47,16-14-47)31-64-4)34-8-6-10-36(41(34)51)55-45(61)43-53-38-28-59(24-12-40(38)57(43)3)26-22-48-17-19-50(30-48,20-18-48)46(62)63/h5-10H,11-31H2,1-4H3,(H,54,60)(H,55,61)(H,62,63)/i2D3,3D3
• InChIKey: UAHMFOOZFHKVAA-XERRXZQWSA-N
• XLogP: 8.42
• TPSA: 146.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.59
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[2-chloro-3-[3-[[5-[2-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-(trideuteriomethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-(trideuteriomethyl)-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-[[2-chloro-3-[3-[[5-[2-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-(trideuteriomethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-(trideuteriomethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid (CID 169273741) is 4-[2-[2-[[2-chloro-3-[3-[[5-[2-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-(trideuteriomethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-(trideuteriomethyl)-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-[[2-chloro-3-[3-[[5-[2-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-(trideuteriomethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-(trideuteriomethyl)-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-[[2-chloro-3-[3-[[5-[2-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-(trideuteriomethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-(trideuteriomethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid is [2H]C([2H])([2H])n1c(C(=O)Nc2cccc(-c3cccc(NC(=O)c4nc5c(n4C([2H])([2H])[2H])CCN(CCC46CCC(C(=O)O)(CC4)C6)C5)c3Cl)c2C)nc2c1CCN(CCC13CCC(COC)(CC1)C3)C2.

What is the InChIKey of 4-[2-[2-[[2-chloro-3-[3-[[5-[2-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-(trideuteriomethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-(trideuteriomethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid?

The InChIKey is UAHMFOOZFHKVAA-XERRXZQWSA-N. The full InChI is InChI=1S/C50H63ClN8O5/c1-32-33(7-5-9-35(32)54-44(60)42-52-37-27-58(23-11-39(37)56(42)2)25-21-47-13-15-49(29-47,16-14-47)31-64-4)34-8-6-10-36(41(34)51)55-45(61)43-53-38-28-59(24-12-40(38)57(43)3)26-22-48-17-19-50(30-48,20-18-48)46(62)63/h5-10H,11-31H2,1-4H3,(H,54,60)(H,55,61)(H,62,63)/i2D3,3D3.

What are the key properties of 4-[2-[2-[[2-chloro-3-[3-[[5-[2-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-(trideuteriomethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-(trideuteriomethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid?

4-[2-[2-[[2-chloro-3-[3-[[5-[2-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-(trideuteriomethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-(trideuteriomethyl)-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 897.59 g/mol, XLogP of 8.42, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[[2-chloro-3-[3-[[5-[2-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-(trideuteriomethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]carbamoyl]-1-(trideuteriomethyl)-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 169273741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).