2-[ethyl-[3-[[4-(2-methylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclobutyl]amino]acetic acid

C18H27N5O3 — CID 122025891

About 2-[ethyl-[3-[[4-(2-methylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[[4-(2-methylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclobutyl]amino]acetic acid (PubChem CID 122025891) has the molecular formula C18H27N5O3 and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-[ethyl-[3-[[4-(2-methylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclobutyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[ethyl-[3-[[4-(2-methylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
• PubChem CID: 122025891
• Molecular Formula: C18H27N5O3
• Molecular Weight: 361.45 g/mol
• Exact Mass: 361.21
• IUPAC Name: 2-[ethyl-[3-[[4-(2-methylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
• SMILES: CCN(CC(=O)O)C1CC(NC(=O)N2CC=C(c3ccnn3C)CC2)C1
• InChI: InChI=1S/C18H27N5O3/c1-3-22(12-17(24)25)15-10-14(11-15)20-18(26)23-8-5-13(6-9-23)16-4-7-19-21(16)2/h4-5,7,14-15H,3,6,8-12H2,1-2H3,(H,20,26)(H,24,25)
• InChIKey: WRWGSXXXDWSYTC-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.45
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[[4-(2-methylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclobutyl]amino]acetic acid?

The IUPAC name of 2-[ethyl-[3-[[4-(2-methylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclobutyl]amino]acetic acid (CID 122025891) is 2-[ethyl-[3-[[4-(2-methylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclobutyl]amino]acetic acid.

What is the SMILES notation for 2-[ethyl-[3-[[4-(2-methylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclobutyl]amino]acetic acid?

The canonical SMILES for 2-[ethyl-[3-[[4-(2-methylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)N2CC=C(c3ccnn3C)CC2)C1.

What is the InChIKey of 2-[ethyl-[3-[[4-(2-methylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclobutyl]amino]acetic acid?

The InChIKey is WRWGSXXXDWSYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O3/c1-3-22(12-17(24)25)15-10-14(11-15)20-18(26)23-8-5-13(6-9-23)16-4-7-19-21(16)2/h4-5,7,14-15H,3,6,8-12H2,1-2H3,(H,20,26)(H,24,25).

What are the key properties of 2-[ethyl-[3-[[4-(2-methylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclobutyl]amino]acetic acid?

2-[ethyl-[3-[[4-(2-methylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclobutyl]amino]acetic acid has a molecular weight of 361.45 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[ethyl-[3-[[4-(2-methylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122025891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).