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

C28H24Cl2N10O — CID 24765609

About 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[5-chloro-2-(1,2,4-triazol-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-(1,2,4-triazol-1-yl)phenyl]methyl]urea (PubChem CID 24765609) has the molecular formula C28H24Cl2N10O and a molecular weight of 587.48 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-(1,2,4-triazol-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-(1,2,4-triazol-1-yl)phenyl]methyl]urea
• PubChem CID: 24765609
• Molecular Formula: C28H24Cl2N10O
• Molecular Weight: 587.48 g/mol
• Exact Mass: 586.15
• IUPAC Name: 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]urea
• SMILES: Nc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)NCc4cc(Cl)ccc4-n4cncn4)[nH]c3Cl)ccc12
• InChI: InChI=1S/C28H24Cl2N10O/c29-19-7-9-23(40-15-32-14-34-40)18(11-19)13-33-28(41)35-22(10-16-4-2-1-3-5-16)27-36-24(25(30)37-27)17-6-8-20-21(12-17)38-39-26(20)31/h1-9,11-12,14-15,22H,10,13H2,(H,36,37)(H3,31,38,39)(H2,33,35,41)/t22-/m0/s1
• InChIKey: ZZZGIEGZRFVYAX-QFIPXVFZSA-N
• XLogP: 5.21
• TPSA: 155.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.48
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-(1,2,4-triazol-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-(1,2,4-triazol-1-yl)phenyl]methyl]urea (CID 24765609) is 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[5-chloro-2-(1,2,4-triazol-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-(1,2,4-triazol-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-(1,2,4-triazol-1-yl)phenyl]methyl]urea is Nc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)NCc4cc(Cl)ccc4-n4cncn4)[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-(1,2,4-triazol-1-yl)phenyl]methyl]urea?

The InChIKey is ZZZGIEGZRFVYAX-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H24Cl2N10O/c29-19-7-9-23(40-15-32-14-34-40)18(11-19)13-33-28(41)35-22(10-16-4-2-1-3-5-16)27-36-24(25(30)37-27)17-6-8-20-21(12-17)38-39-26(20)31/h1-9,11-12,14-15,22H,10,13H2,(H,36,37)(H3,31,38,39)(H2,33,35,41)/t22-/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-(1,2,4-triazol-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-(1,2,4-triazol-1-yl)phenyl]methyl]urea has a molecular weight of 587.48 g/mol, XLogP of 5.21, 8 rotatable bonds, 5 hydrogen bond donors, and 7 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-(1,2,4-triazol-1-yl)phenyl]methyl]urea is sourced from PubChem (CID 24765609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).