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

C27H24Cl2N6O — CID 24764680

IUPACN-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(2-chlorophenyl)propanamide
SMILESNc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)CCc4ccccc4Cl)[nH]c3Cl)ccc12
InChIInChI=1S/C27H24Cl2N6O/c28-20-9-5-4-8-17(20)11-13-23(36)31-22(14-16-6-2-1-3-7-16)27-32-24(25(29)33-27)18-10-12-19-21(15-18)34-35-26(19)30/h1-10,12,15,22H,11,13-14H2,(H,31,36)(H,32,33)(H3,30,34,35)/t22-/m0/s1
InChIKeyHLRJYBDQHQWSMM-QFIPXVFZSA-N
MW519.44 g/mol
LogP5.87
Rot. Bonds8

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

N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(2-chlorophenyl)propanamide (PubChem CID 24764680) has the molecular formula C27H24Cl2N6O and a molecular weight of 519.44 g/mol. Its IUPAC name is N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(2-chlorophenyl)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(2-chlorophenyl)propanamide
PubChem CID24764680
Molecular FormulaC27H24Cl2N6O
Molecular Weight519.44 g/mol
Exact Mass518.14
IUPAC NameN-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(2-chlorophenyl)propanamide
SMILESNc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)CCc4ccccc4Cl)[nH]c3Cl)ccc12
InChIInChI=1S/C27H24Cl2N6O/c28-20-9-5-4-8-17(20)11-13-23(36)31-22(14-16-6-2-1-3-7-16)27-32-24(25(29)33-27)18-10-12-19-21(15-18)34-35-26(19)30/h1-10,12,15,22H,11,13-14H2,(H,31,36)(H,32,33)(H3,30,34,35)/t22-/m0/s1
InChIKeyHLRJYBDQHQWSMM-QFIPXVFZSA-N
XLogP5.87
TPSA112.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.44
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(3-bromophenyl)propanamide
CID 91394676
N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(3-methoxyphenyl)propanamide
CID 24764584
N-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide
CID 66674467
tert-butyl N-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]carbamate
CID 90960193
1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(3-fluorophenyl)methyl]urea
CID 24765513
1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[(5-chloro-2-methylphenyl)methyl]urea
CID 24764957
1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[5-chloro-2-(methylsulfanylmethyl)phenyl]methyl]urea
CID 24765061
(6R)-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 11606169
4-[[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]amino]-2-benzyl-3-methylbenzamide
CID 174531909
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
1-[(3-chloro-2-fluorophenyl)methyl]-3-[1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]urea
CID 143489718
3-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-2-fluoro-5-methoxybenzamide
CID 140531665

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]-3-(2-chlorophenyl)propanamide?
The IUPAC name of N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(2-chlorophenyl)propanamide (CID 24764680) is N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(2-chlorophenyl)propanamide.
What is the SMILES notation for N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(2-chlorophenyl)propanamide?
The canonical SMILES for N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(2-chlorophenyl)propanamide is Nc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)CCc4ccccc4Cl)[nH]c3Cl)ccc12.
What is the InChIKey of N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(2-chlorophenyl)propanamide?
The InChIKey is HLRJYBDQHQWSMM-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H24Cl2N6O/c28-20-9-5-4-8-17(20)11-13-23(36)31-22(14-16-6-2-1-3-7-16)27-32-24(25(29)33-27)18-10-12-19-21(15-18)34-35-26(19)30/h1-10,12,15,22H,11,13-14H2,(H,31,36)(H,32,33)(H3,30,34,35)/t22-/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]-3-(2-chlorophenyl)propanamide?
N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(2-chlorophenyl)propanamide has a molecular weight of 519.44 g/mol, XLogP of 5.87, 8 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]-3-(2-chlorophenyl)propanamide is sourced from PubChem (CID 24764680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).