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

C18H27N5O3 — CID 122025891

IUPAC2-[ethyl-[3-[[4-(2-methylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N2CC=C(c3ccnn3C)CC2)C1
InChIInChI=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)
InChIKeyWRWGSXXXDWSYTC-UHFFFAOYSA-N
MW361.45 g/mol
LogP1.16
Rot. Bonds6

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 Name2-[ethyl-[3-[[4-(2-methylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
PubChem CID122025891
Molecular FormulaC18H27N5O3
Molecular Weight361.45 g/mol
Exact Mass361.21
IUPAC Name2-[ethyl-[3-[[4-(2-methylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N2CC=C(c3ccnn3C)CC2)C1
InChIInChI=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)
InChIKeyWRWGSXXXDWSYTC-UHFFFAOYSA-N
XLogP1.16
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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).