4-[5-amino-2-(4-aminocyclohexyl)-4-methyl-3,5-dihydro-2H-pyrazin-6-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

C26H33ClFN5O2 — CID 134504146

About 4-[5-amino-2-(4-aminocyclohexyl)-4-methyl-3,5-dihydro-2H-pyrazin-6-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

4-[5-amino-2-(4-aminocyclohexyl)-4-methyl-3,5-dihydro-2H-pyrazin-6-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 134504146) has the molecular formula C26H33ClFN5O2 and a molecular weight of 502.03 g/mol. Its IUPAC name is 4-[5-amino-2-(4-aminocyclohexyl)-4-methyl-3,5-dihydro-2H-pyrazin-6-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[5-amino-2-(4-aminocyclohexyl)-4-methyl-3,5-dihydro-2H-pyrazin-6-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
• PubChem CID: 134504146
• Molecular Formula: C26H33ClFN5O2
• Molecular Weight: 502.03 g/mol
• Exact Mass: 501.23
• IUPAC Name: 4-[5-amino-2-(4-aminocyclohexyl)-4-methyl-3,5-dihydro-2H-pyrazin-6-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
• SMILES: CN1CC(C2CCC(N)CC2)N=C(c2ccc(C(=O)N[C@H](CO)c3cccc(Cl)c3)c(F)c2)C1N
• InChI: InChI=1S/C26H33ClFN5O2/c1-33-13-22(15-5-8-19(29)9-6-15)31-24(25(33)30)17-7-10-20(21(28)12-17)26(35)32-23(14-34)16-3-2-4-18(27)11-16/h2-4,7,10-12,15,19,22-23,25,34H,5-6,8-9,13-14,29-30H2,1H3,(H,32,35)/t15?,19?,22?,23-,25?/m1/s1
• InChIKey: KKGMBBOOCAGHOJ-NXYAZOORSA-N
• XLogP: 2.85
• TPSA: 116.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.03
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-2-(4-aminocyclohexyl)-4-methyl-3,5-dihydro-2H-pyrazin-6-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?

The IUPAC name of 4-[5-amino-2-(4-aminocyclohexyl)-4-methyl-3,5-dihydro-2H-pyrazin-6-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 134504146) is 4-[5-amino-2-(4-aminocyclohexyl)-4-methyl-3,5-dihydro-2H-pyrazin-6-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

What is the SMILES notation for 4-[5-amino-2-(4-aminocyclohexyl)-4-methyl-3,5-dihydro-2H-pyrazin-6-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?

The canonical SMILES for 4-[5-amino-2-(4-aminocyclohexyl)-4-methyl-3,5-dihydro-2H-pyrazin-6-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is CN1CC(C2CCC(N)CC2)N=C(c2ccc(C(=O)N[C@H](CO)c3cccc(Cl)c3)c(F)c2)C1N.

What is the InChIKey of 4-[5-amino-2-(4-aminocyclohexyl)-4-methyl-3,5-dihydro-2H-pyrazin-6-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?

The InChIKey is KKGMBBOOCAGHOJ-NXYAZOORSA-N. The full InChI is InChI=1S/C26H33ClFN5O2/c1-33-13-22(15-5-8-19(29)9-6-15)31-24(25(33)30)17-7-10-20(21(28)12-17)26(35)32-23(14-34)16-3-2-4-18(27)11-16/h2-4,7,10-12,15,19,22-23,25,34H,5-6,8-9,13-14,29-30H2,1H3,(H,32,35)/t15?,19?,22?,23-,25?/m1/s1.

What are the key properties of 4-[5-amino-2-(4-aminocyclohexyl)-4-methyl-3,5-dihydro-2H-pyrazin-6-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?

4-[5-amino-2-(4-aminocyclohexyl)-4-methyl-3,5-dihydro-2H-pyrazin-6-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 502.03 g/mol, XLogP of 2.85, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-amino-2-(4-aminocyclohexyl)-4-methyl-3,5-dihydro-2H-pyrazin-6-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 134504146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).