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

C26H22Cl2FN7O — CID 24764959

IUPAC1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chloro-2-fluorophenyl)methyl]urea
SMILESNc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)NCc4cccc(Cl)c4F)[nH]c3Cl)ccc12
InChIInChI=1S/C26H22Cl2FN7O/c27-18-8-4-7-16(21(18)29)13-31-26(37)32-20(11-14-5-2-1-3-6-14)25-33-22(23(28)34-25)15-9-10-17-19(12-15)35-36-24(17)30/h1-10,12,20H,11,13H2,(H,33,34)(H3,30,35,36)(H2,31,32,37)/t20-/m0/s1
InChIKeyHEJKMOSPHXSOAW-FQEVSTJZSA-N
MW538.41 g/mol
LogP5.76
Rot. Bonds7

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

1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chloro-2-fluorophenyl)methyl]urea (PubChem CID 24764959) has the molecular formula C26H22Cl2FN7O and a molecular weight of 538.41 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-chloro-2-fluorophenyl)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-chloro-2-fluorophenyl)methyl]urea
PubChem CID24764959
Molecular FormulaC26H22Cl2FN7O
Molecular Weight538.41 g/mol
Exact Mass537.12
IUPAC Name1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chloro-2-fluorophenyl)methyl]urea
SMILESNc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)NCc4cccc(Cl)c4F)[nH]c3Cl)ccc12
InChIInChI=1S/C26H22Cl2FN7O/c27-18-8-4-7-16(21(18)29)13-31-26(37)32-20(11-14-5-2-1-3-6-14)25-33-22(23(28)34-25)15-9-10-17-19(12-15)35-36-24(17)30/h1-10,12,20H,11,13H2,(H,33,34)(H3,30,35,36)(H2,31,32,37)/t20-/m0/s1
InChIKeyHEJKMOSPHXSOAW-FQEVSTJZSA-N
XLogP5.76
TPSA124.51 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.41
LogP ≤ 55.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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

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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-chloro-2-fluorophenyl)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-chloro-2-fluorophenyl)methyl]urea (CID 24764959) is 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chloro-2-fluorophenyl)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-chloro-2-fluorophenyl)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-chloro-2-fluorophenyl)methyl]urea is Nc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)NCc4cccc(Cl)c4F)[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-chloro-2-fluorophenyl)methyl]urea?
The InChIKey is HEJKMOSPHXSOAW-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H22Cl2FN7O/c27-18-8-4-7-16(21(18)29)13-31-26(37)32-20(11-14-5-2-1-3-6-14)25-33-22(23(28)34-25)15-9-10-17-19(12-15)35-36-24(17)30/h1-10,12,20H,11,13H2,(H,33,34)(H3,30,35,36)(H2,31,32,37)/t20-/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-chloro-2-fluorophenyl)methyl]urea?
1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-chloro-2-fluorophenyl)methyl]urea has a molecular weight of 538.41 g/mol, XLogP of 5.76, 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-chloro-2-fluorophenyl)methyl]urea is sourced from PubChem (CID 24764959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).