4-[2-[2-[[5-[2-chloro-4,5,6-trideuterio-3-[[5-[2-[4-(trideuteriomethoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-(trideuteriomethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2,3,4-trideuterio-6-(trideuteriomethyl)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 169273761

About 4-[2-[2-[[5-[2-chloro-4,5,6-trideuterio-3-[[5-[2-[4-(trideuteriomethoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-(trideuteriomethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2,3,4-trideuterio-6-(trideuteriomethyl)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-[[5-[2-chloro-4,5,6-trideuterio-3-[[5-[2-[4-(trideuteriomethoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-(trideuteriomethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2,3,4-trideuterio-6-(trideuteriomethyl)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 169273761) has the molecular formula C50H63ClN8O5 and a molecular weight of 909.67 g/mol. Its IUPAC name is 4-[2-[2-[[5-[2-chloro-4,5,6-trideuterio-3-[[5-[2-[4-(trideuteriomethoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-(trideuteriomethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2,3,4-trideuterio-6-(trideuteriomethyl)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-[[5-[2-chloro-4,5,6-trideuterio-3-[[5-[2-[4-(trideuteriomethoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-(trideuteriomethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2,3,4-trideuterio-6-(trideuteriomethyl)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: 169273761
• Molecular Formula: C50H63ClN8O5
• Molecular Weight: 909.67 g/mol
• Exact Mass: 908.57
• IUPAC Name: 4-[2-[2-[[5-[2-chloro-4,5,6-trideuterio-3-[[5-[2-[4-(trideuteriomethoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-(trideuteriomethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2,3,4-trideuterio-6-(trideuteriomethyl)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]c1c([2H])c(NC(=O)c2nc3c(n2C([2H])([2H])[2H])CCN(CCC24CCC(COC([2H])([2H])[2H])(CC2)C4)C3)c(Cl)c(-c2c([2H])c([2H])c([2H])c(NC(=O)c3nc4c(n3C([2H])([2H])[2H])CCN(CCC35CCC(C(=O)O)(CC3)C5)C4)c2C([2H])([2H])[2H])c1[2H]
• InChI: InChI=1S/C50H63ClN8O5/c1-32-33(7-5-9-35(32)54-44(60)42-52-37-28-59(24-12-39(37)56(42)2)26-22-48-17-19-50(30-48,20-18-48)46(62)63)34-8-6-10-36(41(34)51)55-45(61)43-53-38-27-58(23-11-40(38)57(43)3)25-21-47-13-15-49(29-47,16-14-47)31-64-4/h5-10H,11-31H2,1-4H3,(H,54,60)(H,55,61)(H,62,63)/i1D3,2D3,3D3,4D3,5D,6D,7D,8D,9D,10D
• InChIKey: IGRJQNKCIWBCGF-MBBWJUKTSA-N
• XLogP: 8.42
• TPSA: 146.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.67
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-[[5-[2-chloro-4,5,6-trideuterio-3-[[5-[2-[4-(trideuteriomethoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-(trideuteriomethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2,3,4-trideuterio-6-(trideuteriomethyl)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-[[5-[2-chloro-4,5,6-trideuterio-3-[[5-[2-[4-(trideuteriomethoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-(trideuteriomethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2,3,4-trideuterio-6-(trideuteriomethyl)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 169273761) is 4-[2-[2-[[5-[2-chloro-4,5,6-trideuterio-3-[[5-[2-[4-(trideuteriomethoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-(trideuteriomethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2,3,4-trideuterio-6-(trideuteriomethyl)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-[[5-[2-chloro-4,5,6-trideuterio-3-[[5-[2-[4-(trideuteriomethoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-(trideuteriomethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2,3,4-trideuterio-6-(trideuteriomethyl)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-[[5-[2-chloro-4,5,6-trideuterio-3-[[5-[2-[4-(trideuteriomethoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-(trideuteriomethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2,3,4-trideuterio-6-(trideuteriomethyl)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]c1c([2H])c(NC(=O)c2nc3c(n2C([2H])([2H])[2H])CCN(CCC24CCC(COC([2H])([2H])[2H])(CC2)C4)C3)c(Cl)c(-c2c([2H])c([2H])c([2H])c(NC(=O)c3nc4c(n3C([2H])([2H])[2H])CCN(CCC35CCC(C(=O)O)(CC3)C5)C4)c2C([2H])([2H])[2H])c1[2H].

What is the InChIKey of 4-[2-[2-[[5-[2-chloro-4,5,6-trideuterio-3-[[5-[2-[4-(trideuteriomethoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-(trideuteriomethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2,3,4-trideuterio-6-(trideuteriomethyl)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 IGRJQNKCIWBCGF-MBBWJUKTSA-N. The full InChI is InChI=1S/C50H63ClN8O5/c1-32-33(7-5-9-35(32)54-44(60)42-52-37-28-59(24-12-39(37)56(42)2)26-22-48-17-19-50(30-48,20-18-48)46(62)63)34-8-6-10-36(41(34)51)55-45(61)43-53-38-27-58(23-11-40(38)57(43)3)25-21-47-13-15-49(29-47,16-14-47)31-64-4/h5-10H,11-31H2,1-4H3,(H,54,60)(H,55,61)(H,62,63)/i1D3,2D3,3D3,4D3,5D,6D,7D,8D,9D,10D.

What are the key properties of 4-[2-[2-[[5-[2-chloro-4,5,6-trideuterio-3-[[5-[2-[4-(trideuteriomethoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-(trideuteriomethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2,3,4-trideuterio-6-(trideuteriomethyl)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-[[5-[2-chloro-4,5,6-trideuterio-3-[[5-[2-[4-(trideuteriomethoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-(trideuteriomethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2,3,4-trideuterio-6-(trideuteriomethyl)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 909.67 g/mol, XLogP of 8.42, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[[5-[2-chloro-4,5,6-trideuterio-3-[[5-[2-[4-(trideuteriomethoxymethyl)-1-bicyclo[2.2.1]heptanyl]ethyl]-1-(trideuteriomethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2,3,4-trideuterio-6-(trideuteriomethyl)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 169273761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).