5-[[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-4-methyl-1H-pyrrole-2-carboxylic acid

C23H22F3N5O4 — CID 67030098

About 5-[[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-4-methyl-1H-pyrrole-2-carboxylic acid

5-[[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-4-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 67030098) has the molecular formula C23H22F3N5O4 and a molecular weight of 489.45 g/mol. Its IUPAC name is 5-[[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-4-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-4-methyl-1H-pyrrole-2-carboxylic acid
• PubChem CID: 67030098
• Molecular Formula: C23H22F3N5O4
• Molecular Weight: 489.45 g/mol
• Exact Mass: 489.16
• IUPAC Name: 5-[[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-4-methyl-1H-pyrrole-2-carboxylic acid
• SMILES: Cc1cc(C(=O)O)[nH]c1C(=O)N[C@@H](Cc1cccc(C(F)(F)F)c1)C(=O)NCc1ccc(N)nc1
• InChI: InChI=1S/C23H22F3N5O4/c1-12-7-17(22(34)35)30-19(12)21(33)31-16(9-13-3-2-4-15(8-13)23(24,25)26)20(32)29-11-14-5-6-18(27)28-10-14/h2-8,10,16,30H,9,11H2,1H3,(H2,27,28)(H,29,32)(H,31,33)(H,34,35)/t16-/m0/s1
• InChIKey: UNRWJYFQFIQMBC-INIZCTEOSA-N
• XLogP: 2.67
• TPSA: 150.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.45
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-4-methyl-1H-pyrrole-2-carboxylic acid?

The IUPAC name of 5-[[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-4-methyl-1H-pyrrole-2-carboxylic acid (CID 67030098) is 5-[[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-4-methyl-1H-pyrrole-2-carboxylic acid.

What is the SMILES notation for 5-[[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-4-methyl-1H-pyrrole-2-carboxylic acid?

The canonical SMILES for 5-[[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-4-methyl-1H-pyrrole-2-carboxylic acid is Cc1cc(C(=O)O)[nH]c1C(=O)N[C@@H](Cc1cccc(C(F)(F)F)c1)C(=O)NCc1ccc(N)nc1.

What is the InChIKey of 5-[[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-4-methyl-1H-pyrrole-2-carboxylic acid?

The InChIKey is UNRWJYFQFIQMBC-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22F3N5O4/c1-12-7-17(22(34)35)30-19(12)21(33)31-16(9-13-3-2-4-15(8-13)23(24,25)26)20(32)29-11-14-5-6-18(27)28-10-14/h2-8,10,16,30H,9,11H2,1H3,(H2,27,28)(H,29,32)(H,31,33)(H,34,35)/t16-/m0/s1.

What are the key properties of 5-[[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-4-methyl-1H-pyrrole-2-carboxylic acid?

5-[[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-4-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 489.45 g/mol, XLogP of 2.67, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]-4-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 67030098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).