1-[[[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

C23H35N7O — CID 111571401

About 1-[[[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

1-[[[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (PubChem CID 111571401) has the molecular formula C23H35N7O and a molecular weight of 425.58 g/mol. Its IUPAC name is 1-[[[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[[[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
• PubChem CID: 111571401
• Molecular Formula: C23H35N7O
• Molecular Weight: 425.58 g/mol
• Exact Mass: 425.29
• IUPAC Name: 1-[[[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
• SMILES: CCN/C(=N\Cc1ccc(-n2nc(C)cc2C)nc1)NCC1(C(=O)N(C)C)CCCC1
• InChI: InChI=1S/C23H35N7O/c1-6-24-22(27-16-23(11-7-8-12-23)21(31)29(4)5)26-15-19-9-10-20(25-14-19)30-18(3)13-17(2)28-30/h9-10,13-14H,6-8,11-12,15-16H2,1-5H3,(H2,24,26,27)
• InChIKey: GVVLKZCDGKJPSN-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 87.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.58
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?

The IUPAC name of 1-[[[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (CID 111571401) is 1-[[[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.

What is the SMILES notation for 1-[[[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?

The canonical SMILES for 1-[[[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is CCN/C(=N\Cc1ccc(-n2nc(C)cc2C)nc1)NCC1(C(=O)N(C)C)CCCC1.

What is the InChIKey of 1-[[[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?

The InChIKey is GVVLKZCDGKJPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O/c1-6-24-22(27-16-23(11-7-8-12-23)21(31)29(4)5)26-15-19-9-10-20(25-14-19)30-18(3)13-17(2)28-30/h9-10,13-14H,6-8,11-12,15-16H2,1-5H3,(H2,24,26,27).

What are the key properties of 1-[[[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?

1-[[[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide has a molecular weight of 425.58 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[N'-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 111571401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).