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

C28H27ClN6O2 — CID 24764584

IUPACN-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(CCC(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)c1
InChIInChI=1S/C28H27ClN6O2/c1-37-20-9-5-8-18(14-20)10-13-24(36)31-23(15-17-6-3-2-4-7-17)28-32-25(26(29)33-28)19-11-12-21-22(16-19)34-35-27(21)30/h2-9,11-12,14,16,23H,10,13,15H2,1H3,(H,31,36)(H,32,33)(H3,30,34,35)/t23-/m0/s1
InChIKeyILDJTSRXFQPPJI-QHCPKHFHSA-N
MW515.02 g/mol
LogP5.23
Rot. Bonds9

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

N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(3-methoxyphenyl)propanamide (PubChem CID 24764584) has the molecular formula C28H27ClN6O2 and a molecular weight of 515.02 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-(3-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(3-methoxyphenyl)propanamide
PubChem CID24764584
Molecular FormulaC28H27ClN6O2
Molecular Weight515.02 g/mol
Exact Mass514.19
IUPAC NameN-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(CCC(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)c1
InChIInChI=1S/C28H27ClN6O2/c1-37-20-9-5-8-18(14-20)10-13-24(36)31-23(15-17-6-3-2-4-7-17)28-32-25(26(29)33-28)19-11-12-21-22(16-19)34-35-27(21)30/h2-9,11-12,14,16,23H,10,13,15H2,1H3,(H,31,36)(H,32,33)(H3,30,34,35)/t23-/m0/s1
InChIKeyILDJTSRXFQPPJI-QHCPKHFHSA-N
XLogP5.23
TPSA121.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.02
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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-(3-methoxyphenyl)propanamide?
The IUPAC name of N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(3-methoxyphenyl)propanamide (CID 24764584) is N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(3-methoxyphenyl)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-(3-methoxyphenyl)propanamide?
The canonical SMILES for N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(3-methoxyphenyl)propanamide is COc1cccc(CCC(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)c1.
What is the InChIKey of N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(3-methoxyphenyl)propanamide?
The InChIKey is ILDJTSRXFQPPJI-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H27ClN6O2/c1-37-20-9-5-8-18(14-20)10-13-24(36)31-23(15-17-6-3-2-4-7-17)28-32-25(26(29)33-28)19-11-12-21-22(16-19)34-35-27(21)30/h2-9,11-12,14,16,23H,10,13,15H2,1H3,(H,31,36)(H,32,33)(H3,30,34,35)/t23-/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-(3-methoxyphenyl)propanamide?
N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-(3-methoxyphenyl)propanamide has a molecular weight of 515.02 g/mol, XLogP of 5.23, 9 rotatable bonds, 4 hydrogen bond donors, and 5 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-(3-methoxyphenyl)propanamide is sourced from PubChem (CID 24764584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).