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

IUPAC1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chlorophenyl)methyl]urea
SMILESNc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)NCc4cccc(Cl)c4)[nH]c3Cl)ccc12
InChIInChI=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
InChIKeyDENOEYKJDXUAQF-NRFANRHFSA-N
MW520.42 g/mol
LogP5.63
Rot. Bonds7

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 Name1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chlorophenyl)methyl]urea
PubChem CID24764774
Molecular FormulaC26H23Cl2N7O
Molecular Weight520.42 g/mol
Exact Mass519.13
IUPAC Name1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chlorophenyl)methyl]urea
SMILESNc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)NCc4cccc(Cl)c4)[nH]c3Cl)ccc12
InChIInChI=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
InChIKeyDENOEYKJDXUAQF-NRFANRHFSA-N
XLogP5.63
TPSA124.51 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.42
LogP ≤ 55.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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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).