3-amino-5-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]imidazole-4-carboxylic acid

C27H29N7O5 — CID 155307490

About 3-amino-5-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]imidazole-4-carboxylic acid

3-amino-5-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]imidazole-4-carboxylic acid (PubChem CID 155307490) has the molecular formula C27H29N7O5 and a molecular weight of 531.57 g/mol. Its IUPAC name is 3-amino-5-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]imidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-amino-5-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]imidazole-4-carboxylic acid
• PubChem CID: 155307490
• Molecular Formula: C27H29N7O5
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.22
• IUPAC Name: 3-amino-5-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]imidazole-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C#N)ccn3)cc2)c(C(=O)O)n1N
• InChI: InChI=1S/C27H29N7O5/c1-27(2,3)39-26(38)33-13-5-4-6-19(33)23-32-21(22(25(36)37)34(23)29)17-7-9-18(10-8-17)24(35)31-20-14-16(15-28)11-12-30-20/h7-12,14,19H,4-6,13,29H2,1-3H3,(H,36,37)(H,30,31,35)/t19-/m0/s1
• InChIKey: FXNZVWZNWOVEMN-IBGZPJMESA-N
• XLogP: 3.94
• TPSA: 176.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]imidazole-4-carboxylic acid?

The IUPAC name of 3-amino-5-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]imidazole-4-carboxylic acid (CID 155307490) is 3-amino-5-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]imidazole-4-carboxylic acid.

What is the SMILES notation for 3-amino-5-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]imidazole-4-carboxylic acid?

The canonical SMILES for 3-amino-5-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]imidazole-4-carboxylic acid is CC(C)(C)OC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C#N)ccn3)cc2)c(C(=O)O)n1N.

What is the InChIKey of 3-amino-5-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]imidazole-4-carboxylic acid?

The InChIKey is FXNZVWZNWOVEMN-IBGZPJMESA-N. The full InChI is InChI=1S/C27H29N7O5/c1-27(2,3)39-26(38)33-13-5-4-6-19(33)23-32-21(22(25(36)37)34(23)29)17-7-9-18(10-8-17)24(35)31-20-14-16(15-28)11-12-30-20/h7-12,14,19H,4-6,13,29H2,1-3H3,(H,36,37)(H,30,31,35)/t19-/m0/s1.

What are the key properties of 3-amino-5-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]imidazole-4-carboxylic acid?

3-amino-5-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]imidazole-4-carboxylic acid has a molecular weight of 531.57 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]imidazole-4-carboxylic acid is sourced from PubChem (CID 155307490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).