[(2S)-1-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2-(1H-imidazol-5-yl)cyclopropyl]methyl N-(6-fluoroisoquinolin-3-yl)carbamate

C26H23ClF2N6O3 — CID 163426794

About [(2S)-1-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2-(1H-imidazol-5-yl)cyclopropyl]methyl N-(6-fluoroisoquinolin-3-yl)carbamate

[(2S)-1-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2-(1H-imidazol-5-yl)cyclopropyl]methyl N-(6-fluoroisoquinolin-3-yl)carbamate (PubChem CID 163426794) has the molecular formula C26H23ClF2N6O3 and a molecular weight of 540.96 g/mol. Its IUPAC name is [(2S)-1-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2-(1H-imidazol-5-yl)cyclopropyl]methyl N-(6-fluoroisoquinolin-3-yl)carbamate.

Molecular Properties

• Compound Name: [(2S)-1-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2-(1H-imidazol-5-yl)cyclopropyl]methyl N-(6-fluoroisoquinolin-3-yl)carbamate
• PubChem CID: 163426794
• Molecular Formula: C26H23ClF2N6O3
• Molecular Weight: 540.96 g/mol
• Exact Mass: 540.15
• IUPAC Name: [(2S)-1-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2-(1H-imidazol-5-yl)cyclopropyl]methyl N-(6-fluoroisoquinolin-3-yl)carbamate
• SMILES: CN(C(=O)NCc1cccc(F)c1Cl)C1(COC(=O)Nc2cc3cc(F)ccc3cn2)C[C@H]1c1cnc[nH]1
• InChI: InChI=1S/C26H23ClF2N6O3/c1-35(24(36)32-11-16-3-2-4-20(29)23(16)27)26(9-19(26)21-12-30-14-33-21)13-38-25(37)34-22-8-17-7-18(28)6-5-15(17)10-31-22/h2-8,10,12,14,19H,9,11,13H2,1H3,(H,30,33)(H,32,36)(H,31,34,37)/t19-,26?/m0/s1
• InChIKey: ANFDANQSVWFGNE-SXMXNQBWSA-N
• XLogP: 5.21
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.96
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2-(1H-imidazol-5-yl)cyclopropyl]methyl N-(6-fluoroisoquinolin-3-yl)carbamate?

The IUPAC name of [(2S)-1-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2-(1H-imidazol-5-yl)cyclopropyl]methyl N-(6-fluoroisoquinolin-3-yl)carbamate (CID 163426794) is [(2S)-1-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2-(1H-imidazol-5-yl)cyclopropyl]methyl N-(6-fluoroisoquinolin-3-yl)carbamate.

What is the SMILES notation for [(2S)-1-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2-(1H-imidazol-5-yl)cyclopropyl]methyl N-(6-fluoroisoquinolin-3-yl)carbamate?

The canonical SMILES for [(2S)-1-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2-(1H-imidazol-5-yl)cyclopropyl]methyl N-(6-fluoroisoquinolin-3-yl)carbamate is CN(C(=O)NCc1cccc(F)c1Cl)C1(COC(=O)Nc2cc3cc(F)ccc3cn2)C[C@H]1c1cnc[nH]1.

What is the InChIKey of [(2S)-1-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2-(1H-imidazol-5-yl)cyclopropyl]methyl N-(6-fluoroisoquinolin-3-yl)carbamate?

The InChIKey is ANFDANQSVWFGNE-SXMXNQBWSA-N. The full InChI is InChI=1S/C26H23ClF2N6O3/c1-35(24(36)32-11-16-3-2-4-20(29)23(16)27)26(9-19(26)21-12-30-14-33-21)13-38-25(37)34-22-8-17-7-18(28)6-5-15(17)10-31-22/h2-8,10,12,14,19H,9,11,13H2,1H3,(H,30,33)(H,32,36)(H,31,34,37)/t19-,26?/m0/s1.

What are the key properties of [(2S)-1-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2-(1H-imidazol-5-yl)cyclopropyl]methyl N-(6-fluoroisoquinolin-3-yl)carbamate?

[(2S)-1-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2-(1H-imidazol-5-yl)cyclopropyl]methyl N-(6-fluoroisoquinolin-3-yl)carbamate has a molecular weight of 540.96 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2-(1H-imidazol-5-yl)cyclopropyl]methyl N-(6-fluoroisoquinolin-3-yl)carbamate is sourced from PubChem (CID 163426794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).