N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-hydroxy-4,4-dimethylpentoxy]-N-(6-fluoroisoquinolin-3-yl)formamide

C26H29ClF2N4O4 — CID 87078561

About N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-hydroxy-4,4-dimethylpentoxy]-N-(6-fluoroisoquinolin-3-yl)formamide

N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-hydroxy-4,4-dimethylpentoxy]-N-(6-fluoroisoquinolin-3-yl)formamide (PubChem CID 87078561) has the molecular formula C26H29ClF2N4O4 and a molecular weight of 534.99 g/mol. Its IUPAC name is N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-hydroxy-4,4-dimethylpentoxy]-N-(6-fluoroisoquinolin-3-yl)formamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-hydroxy-4,4-dimethylpentoxy]-N-(6-fluoroisoquinolin-3-yl)formamide
• PubChem CID: 87078561
• Molecular Formula: C26H29ClF2N4O4
• Molecular Weight: 534.99 g/mol
• Exact Mass: 534.18
• IUPAC Name: N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-hydroxy-4,4-dimethylpentoxy]-N-(6-fluoroisoquinolin-3-yl)formamide
• SMILES: CC(=O)N(NCc1cccc(F)c1Cl)[C@H](CON(C=O)c1cc2cc(F)ccc2cn1)CC(C)(C)CO
• InChI: InChI=1S/C26H29ClF2N4O4/c1-17(36)33(31-13-19-5-4-6-23(29)25(19)27)22(11-26(2,3)15-34)14-37-32(16-35)24-10-20-9-21(28)8-7-18(20)12-30-24/h4-10,12,16,22,31,34H,11,13-15H2,1-3H3/t22-/m0/s1
• InChIKey: SBEBOJZPZOFNPS-QFIPXVFZSA-N
• XLogP: 4.39
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.99
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-hydroxy-4,4-dimethylpentoxy]-N-(6-fluoroisoquinolin-3-yl)formamide?

The IUPAC name of N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-hydroxy-4,4-dimethylpentoxy]-N-(6-fluoroisoquinolin-3-yl)formamide (CID 87078561) is N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-hydroxy-4,4-dimethylpentoxy]-N-(6-fluoroisoquinolin-3-yl)formamide.

What is the SMILES notation for N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-hydroxy-4,4-dimethylpentoxy]-N-(6-fluoroisoquinolin-3-yl)formamide?

The canonical SMILES for N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-hydroxy-4,4-dimethylpentoxy]-N-(6-fluoroisoquinolin-3-yl)formamide is CC(=O)N(NCc1cccc(F)c1Cl)[C@H](CON(C=O)c1cc2cc(F)ccc2cn1)CC(C)(C)CO.

What is the InChIKey of N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-hydroxy-4,4-dimethylpentoxy]-N-(6-fluoroisoquinolin-3-yl)formamide?

The InChIKey is SBEBOJZPZOFNPS-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29ClF2N4O4/c1-17(36)33(31-13-19-5-4-6-23(29)25(19)27)22(11-26(2,3)15-34)14-37-32(16-35)24-10-20-9-21(28)8-7-18(20)12-30-24/h4-10,12,16,22,31,34H,11,13-15H2,1-3H3/t22-/m0/s1.

What are the key properties of N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-hydroxy-4,4-dimethylpentoxy]-N-(6-fluoroisoquinolin-3-yl)formamide?

N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-hydroxy-4,4-dimethylpentoxy]-N-(6-fluoroisoquinolin-3-yl)formamide has a molecular weight of 534.99 g/mol, XLogP of 4.39, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-hydroxy-4,4-dimethylpentoxy]-N-(6-fluoroisoquinolin-3-yl)formamide is sourced from PubChem (CID 87078561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).