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

C27H24BrClN6O — CID 91394676

IUPACN-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(3-bromophenyl)propanamide
SMILESNc1n[nH]c2cc(-c3nc(C(Cc4ccccc4)NC(=O)CCc4cccc(Br)c4)[nH]c3Cl)ccc12
InChIInChI=1S/C27H24BrClN6O/c28-19-8-4-7-17(13-19)9-12-23(36)31-22(14-16-5-2-1-3-6-16)27-32-24(25(29)33-27)18-10-11-20-21(15-18)34-35-26(20)30/h1-8,10-11,13,15,22H,9,12,14H2,(H,31,36)(H,32,33)(H3,30,34,35)
InChIKeyWHMLDBZHSOXMSH-UHFFFAOYSA-N
MW563.89 g/mol
LogP5.98
Rot. Bonds8

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

N-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(3-bromophenyl)propanamide (PubChem CID 91394676) has the molecular formula C27H24BrClN6O and a molecular weight of 563.89 g/mol. Its IUPAC name is N-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(3-bromophenyl)propanamide.

Molecular Properties

Compound NameN-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(3-bromophenyl)propanamide
PubChem CID91394676
Molecular FormulaC27H24BrClN6O
Molecular Weight563.89 g/mol
Exact Mass562.09
IUPAC NameN-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(3-bromophenyl)propanamide
SMILESNc1n[nH]c2cc(-c3nc(C(Cc4ccccc4)NC(=O)CCc4cccc(Br)c4)[nH]c3Cl)ccc12
InChIInChI=1S/C27H24BrClN6O/c28-19-8-4-7-17(13-19)9-12-23(36)31-22(14-16-5-2-1-3-6-16)27-32-24(25(29)33-27)18-10-11-20-21(15-18)34-35-26(20)30/h1-8,10-11,13,15,22H,9,12,14H2,(H,31,36)(H,32,33)(H3,30,34,35)
InChIKeyWHMLDBZHSOXMSH-UHFFFAOYSA-N
XLogP5.98
TPSA112.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.89
LogP ≤ 55.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(3-bromophenyl)propanamide?
The IUPAC name of N-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(3-bromophenyl)propanamide (CID 91394676) is N-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(3-bromophenyl)propanamide.
What is the SMILES notation for N-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(3-bromophenyl)propanamide?
The canonical SMILES for N-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(3-bromophenyl)propanamide is Nc1n[nH]c2cc(-c3nc(C(Cc4ccccc4)NC(=O)CCc4cccc(Br)c4)[nH]c3Cl)ccc12.
What is the InChIKey of N-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(3-bromophenyl)propanamide?
The InChIKey is WHMLDBZHSOXMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrClN6O/c28-19-8-4-7-17(13-19)9-12-23(36)31-22(14-16-5-2-1-3-6-16)27-32-24(25(29)33-27)18-10-11-20-21(15-18)34-35-26(20)30/h1-8,10-11,13,15,22H,9,12,14H2,(H,31,36)(H,32,33)(H3,30,34,35).
What are the key properties of N-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(3-bromophenyl)propanamide?
N-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(3-bromophenyl)propanamide has a molecular weight of 563.89 g/mol, XLogP of 5.98, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(3-bromophenyl)propanamide is sourced from PubChem (CID 91394676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).