(2R)-N-[2-[4-[3-(3-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide

C25H34ClN7O2 — CID 11167953

About (2R)-N-[2-[4-[3-(3-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide

(2R)-N-[2-[4-[3-(3-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide (PubChem CID 11167953) has the molecular formula C25H34ClN7O2 and a molecular weight of 500.05 g/mol. Its IUPAC name is (2R)-N-[2-[4-[3-(3-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide.

Molecular Properties

• Compound Name: (2R)-N-[2-[4-[3-(3-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide
• PubChem CID: 11167953
• Molecular Formula: C25H34ClN7O2
• Molecular Weight: 500.05 g/mol
• Exact Mass: 499.25
• IUPAC Name: (2R)-N-[2-[4-[3-(3-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide
• SMILES: NC(N)=N[C@@H](C(=O)NCC(=O)N1CCC(c2cc(-c3cccc(Cl)c3)n[nH]2)CC1)C1CCCCC1
• InChI: InChI=1S/C25H34ClN7O2/c26-19-8-4-7-18(13-19)21-14-20(31-32-21)16-9-11-33(12-10-16)22(34)15-29-24(35)23(30-25(27)28)17-5-2-1-3-6-17/h4,7-8,13-14,16-17,23H,1-3,5-6,9-12,15H2,(H,29,35)(H,31,32)(H4,27,28,30)/t23-/m1/s1
• InChIKey: WCMOUAYBYZSGND-HSZRJFAPSA-N
• XLogP: 2.77
• TPSA: 142.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.05
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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 (2R)-N-[2-[4-[3-(3-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide?

The IUPAC name of (2R)-N-[2-[4-[3-(3-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide (CID 11167953) is (2R)-N-[2-[4-[3-(3-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide.

What is the SMILES notation for (2R)-N-[2-[4-[3-(3-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide?

The canonical SMILES for (2R)-N-[2-[4-[3-(3-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide is NC(N)=N[C@@H](C(=O)NCC(=O)N1CCC(c2cc(-c3cccc(Cl)c3)n[nH]2)CC1)C1CCCCC1.

What is the InChIKey of (2R)-N-[2-[4-[3-(3-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide?

The InChIKey is WCMOUAYBYZSGND-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H34ClN7O2/c26-19-8-4-7-18(13-19)21-14-20(31-32-21)16-9-11-33(12-10-16)22(34)15-29-24(35)23(30-25(27)28)17-5-2-1-3-6-17/h4,7-8,13-14,16-17,23H,1-3,5-6,9-12,15H2,(H,29,35)(H,31,32)(H4,27,28,30)/t23-/m1/s1.

What are the key properties of (2R)-N-[2-[4-[3-(3-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide?

(2R)-N-[2-[4-[3-(3-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide has a molecular weight of 500.05 g/mol, XLogP of 2.77, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[2-[4-[3-(3-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide is sourced from PubChem (CID 11167953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).