N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-4-methylbenzamide

C26H23ClN6O — CID 66674328

IUPACN-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)cc1
InChIInChI=1S/C26H23ClN6O/c1-15-7-9-17(10-8-15)26(34)29-21(13-16-5-3-2-4-6-16)25-30-22(23(27)31-25)18-11-12-19-20(14-18)32-33-24(19)28/h2-12,14,21H,13H2,1H3,(H,29,34)(H,30,31)(H3,28,32,33)/t21-/m0/s1
InChIKeyZKWAXFOIXSJGTJ-NRFANRHFSA-N
MW470.96 g/mol
LogP5.21
Rot. Bonds6

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

N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-4-methylbenzamide (PubChem CID 66674328) has the molecular formula C26H23ClN6O and a molecular weight of 470.96 g/mol. Its IUPAC name is N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-4-methylbenzamide
PubChem CID66674328
Molecular FormulaC26H23ClN6O
Molecular Weight470.96 g/mol
Exact Mass470.16
IUPAC NameN-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)cc1
InChIInChI=1S/C26H23ClN6O/c1-15-7-9-17(10-8-15)26(34)29-21(13-16-5-3-2-4-6-16)25-30-22(23(27)31-25)18-11-12-19-20(14-18)32-33-24(19)28/h2-12,14,21H,13H2,1H3,(H,29,34)(H,30,31)(H3,28,32,33)/t21-/m0/s1
InChIKeyZKWAXFOIXSJGTJ-NRFANRHFSA-N
XLogP5.21
TPSA112.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.96
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexane-1-carboxamide
CID 11684611
1-{(1s)-1-[4-(3-Amino-1h-Indazol-6-Yl)-5-Chloro-1h-Imidazol-2-Yl]-2-Phenylethyl}-3-[2-(Aminomethyl)-5-Chlorobenzyl]urea
CID 24765245
1-{(1s)-1-[4-(3-Amino-1h-Indazol-6-Yl)-5-Chloro-1h-Imidazol-2-Yl]-2-Phenylethyl}-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)benzyl]urea
CID 24765431
(2e)-N-{(1s)-1-[4-(3-Amino-1h-Indazol-6-Yl)-1h-Imidazol-2-Yl]-2-Phenylethyl}-3-[5-Chloro-2-(1h-Tetrazol-1-Yl)phenyl]prop-2-Enamide
CID 90478342
N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 118721008
N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 118721009
1-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-5,6,7,8-tetrahydroisoquinoline-6-carboxamide
CID 11497386
N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)benzamide
CID 11518712
4-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]benzene-1,4-dicarboxamide
CID 11547838
N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide
CID 11561600
1-amino-N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]isoquinoline-6-carboxamide
CID 11562699
N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)-2-fluorobenzamide
CID 11569660

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-4-methylbenzamide?
The IUPAC name of N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-4-methylbenzamide (CID 66674328) is N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-4-methylbenzamide.
What is the SMILES notation for N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-4-methylbenzamide?
The canonical SMILES for N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-4-methylbenzamide is Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)cc1.
What is the InChIKey of N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-4-methylbenzamide?
The InChIKey is ZKWAXFOIXSJGTJ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H23ClN6O/c1-15-7-9-17(10-8-15)26(34)29-21(13-16-5-3-2-4-6-16)25-30-22(23(27)31-25)18-11-12-19-20(14-18)32-33-24(19)28/h2-12,14,21H,13H2,1H3,(H,29,34)(H,30,31)(H3,28,32,33)/t21-/m0/s1.
What are the key properties of N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-4-methylbenzamide?
N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-4-methylbenzamide has a molecular weight of 470.96 g/mol, XLogP of 5.21, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-4-methylbenzamide is sourced from PubChem (CID 66674328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).