1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chlorophenyl)methyl]urea

C26H23Cl2N7O — CID 24764774

About 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chlorophenyl)methyl]urea

1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chlorophenyl)methyl]urea (PubChem CID 24764774) has the molecular formula C26H23Cl2N7O and a molecular weight of 520.42 g/mol. Its IUPAC name is 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chlorophenyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chlorophenyl)methyl]urea
• PubChem CID: 24764774
• Molecular Formula: C26H23Cl2N7O
• Molecular Weight: 520.42 g/mol
• Exact Mass: 519.13
• IUPAC Name: 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chlorophenyl)methyl]urea
• SMILES: Nc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)NCc4cccc(Cl)c4)[nH]c3Cl)ccc12
• InChI: InChI=1S/C26H23Cl2N7O/c27-18-8-4-7-16(11-18)14-30-26(36)31-21(12-15-5-2-1-3-6-15)25-32-22(23(28)33-25)17-9-10-19-20(13-17)34-35-24(19)29/h1-11,13,21H,12,14H2,(H,32,33)(H3,29,34,35)(H2,30,31,36)/t21-/m0/s1
• InChIKey: DENOEYKJDXUAQF-NRFANRHFSA-N
• XLogP: 5.63
• TPSA: 124.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.42
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chlorophenyl)methyl]urea?

The IUPAC name of 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chlorophenyl)methyl]urea (CID 24764774) is 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chlorophenyl)methyl]urea.

What is the SMILES notation for 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chlorophenyl)methyl]urea?

The canonical SMILES for 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chlorophenyl)methyl]urea is Nc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)NCc4cccc(Cl)c4)[nH]c3Cl)ccc12.

What is the InChIKey of 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chlorophenyl)methyl]urea?

The InChIKey is DENOEYKJDXUAQF-NRFANRHFSA-N. The full InChI is InChI=1S/C26H23Cl2N7O/c27-18-8-4-7-16(11-18)14-30-26(36)31-21(12-15-5-2-1-3-6-15)25-32-22(23(28)33-25)17-9-10-19-20(13-17)34-35-24(19)29/h1-11,13,21H,12,14H2,(H,32,33)(H3,29,34,35)(H2,30,31,36)/t21-/m0/s1.

What are the key properties of 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chlorophenyl)methyl]urea?

1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chlorophenyl)methyl]urea has a molecular weight of 520.42 g/mol, XLogP of 5.63, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chlorophenyl)methyl]urea is sourced from PubChem (CID 24764774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).