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

C28H26ClN11O — CID 66938770

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

1-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[5-methyl-2-(tetrazol-1-yl)phenyl]methyl]urea (PubChem CID 66938770) has the molecular formula C28H26ClN11O and a molecular weight of 568.05 g/mol. Its IUPAC name is 1-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[5-methyl-2-(tetrazol-1-yl)phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[5-methyl-2-(tetrazol-1-yl)phenyl]methyl]urea
• PubChem CID: 66938770
• Molecular Formula: C28H26ClN11O
• Molecular Weight: 568.05 g/mol
• Exact Mass: 567.20
• IUPAC Name: 1-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[5-methyl-2-(tetrazol-1-yl)phenyl]methyl]urea
• SMILES: Cc1ccc(-n2cnnn2)c(CNC(=O)NC(Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)c1
• InChI: InChI=1S/C28H26ClN11O/c1-16-7-10-23(40-15-32-38-39-40)19(11-16)14-31-28(41)33-22(12-17-5-3-2-4-6-17)27-34-24(25(29)35-27)18-8-9-20-21(13-18)36-37-26(20)30/h2-11,13,15,22H,12,14H2,1H3,(H,34,35)(H3,30,36,37)(H2,31,33,41)
• InChIKey: ZRYJACIBLMXBQK-UHFFFAOYSA-N
• XLogP: 4.26
• 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	568.05
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[5-methyl-2-(tetrazol-1-yl)phenyl]methyl]urea (CID 66938770) is 1-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[5-methyl-2-(tetrazol-1-yl)phenyl]methyl]urea.

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

The canonical SMILES for 1-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[5-methyl-2-(tetrazol-1-yl)phenyl]methyl]urea is Cc1ccc(-n2cnnn2)c(CNC(=O)NC(Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)c1.

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

The InChIKey is ZRYJACIBLMXBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN11O/c1-16-7-10-23(40-15-32-38-39-40)19(11-16)14-31-28(41)33-22(12-17-5-3-2-4-6-17)27-34-24(25(29)35-27)18-8-9-20-21(13-18)36-37-26(20)30/h2-11,13,15,22H,12,14H2,1H3,(H,34,35)(H3,30,36,37)(H2,31,33,41).

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

1-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[5-methyl-2-(tetrazol-1-yl)phenyl]methyl]urea has a molecular weight of 568.05 g/mol, XLogP of 4.26, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[5-methyl-2-(tetrazol-1-yl)phenyl]methyl]urea is sourced from PubChem (CID 66938770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).