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

C27H23Cl2N11O — CID 24765431

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

1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]urea (PubChem CID 24765431) has the molecular formula C27H23Cl2N11O and a molecular weight of 588.46 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-[[5-chloro-2-(tetrazol-1-yl)phenyl]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-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]urea
• PubChem CID: 24765431
• Molecular Formula: C27H23Cl2N11O
• Molecular Weight: 588.46 g/mol
• Exact Mass: 587.15
• IUPAC Name: 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]urea
• SMILES: Nc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)NCc4cc(Cl)ccc4-n4cnnn4)[nH]c3Cl)ccc12
• InChI: InChI=1S/C27H23Cl2N11O/c28-18-7-9-22(40-14-32-38-39-40)17(11-18)13-31-27(41)33-21(10-15-4-2-1-3-5-15)26-34-23(24(29)35-26)16-6-8-19-20(12-16)36-37-25(19)30/h1-9,11-12,14,21H,10,13H2,(H,34,35)(H3,30,36,37)(H2,31,33,41)/t21-/m0/s1
• InChIKey: LCVIWSIVTGTOCS-NRFANRHFSA-N
• XLogP: 4.60
• TPSA: 168.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.46
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[[5-chloro-2-(tetrazol-1-yl)phenyl]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-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]urea (CID 24765431) is 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]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-[[5-chloro-2-(tetrazol-1-yl)phenyl]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-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]urea is Nc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)NCc4cc(Cl)ccc4-n4cnnn4)[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-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]urea?

The InChIKey is LCVIWSIVTGTOCS-NRFANRHFSA-N. The full InChI is InChI=1S/C27H23Cl2N11O/c28-18-7-9-22(40-14-32-38-39-40)17(11-18)13-31-27(41)33-21(10-15-4-2-1-3-5-15)26-34-23(24(29)35-26)16-6-8-19-20(12-16)36-37-25(19)30/h1-9,11-12,14,21H,10,13H2,(H,34,35)(H3,30,36,37)(H2,31,33,41)/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-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]urea?

1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]urea has a molecular weight of 588.46 g/mol, XLogP of 4.60, 8 rotatable bonds, 5 hydrogen bond donors, and 8 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-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]urea is sourced from PubChem (CID 24765431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).