N-[(1S)-2-[(4-bromobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxamide

C31H27BrN4O3 — CID 167592556

IUPACN-[(1S)-2-[(4-bromobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxamide
SMILESCOc1cccc([C@@H](CNC(=O)c2ccc(Br)cc2)NC(=O)c2cc(-c3ccc4c(c3)C(C)=NC4)ccn2)c1
InChIInChI=1S/C31H27BrN4O3/c1-19-27-15-21(6-7-24(27)17-34-19)22-12-13-33-28(16-22)31(38)36-29(23-4-3-5-26(14-23)39-2)18-35-30(37)20-8-10-25(32)11-9-20/h3-16,29H,17-18H2,1-2H3,(H,35,37)(H,36,38)/t29-/m1/s1
InChIKeyFVLYGIXBONITGJ-GDLZYMKVSA-N
MW583.49 g/mol
LogP5.74
Rot. Bonds8

About N-[(1S)-2-[(4-bromobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxamide

N-[(1S)-2-[(4-bromobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxamide (PubChem CID 167592556) has the molecular formula C31H27BrN4O3 and a molecular weight of 583.49 g/mol. Its IUPAC name is N-[(1S)-2-[(4-bromobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[(4-bromobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxamide
PubChem CID167592556
Molecular FormulaC31H27BrN4O3
Molecular Weight583.49 g/mol
Exact Mass582.13
IUPAC NameN-[(1S)-2-[(4-bromobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxamide
SMILESCOc1cccc([C@@H](CNC(=O)c2ccc(Br)cc2)NC(=O)c2cc(-c3ccc4c(c3)C(C)=NC4)ccn2)c1
InChIInChI=1S/C31H27BrN4O3/c1-19-27-15-21(6-7-24(27)17-34-19)22-12-13-33-28(16-22)31(38)36-29(23-4-3-5-26(14-23)39-2)18-35-30(37)20-8-10-25(32)11-9-20/h3-16,29H,17-18H2,1-2H3,(H,35,37)(H,36,38)/t29-/m1/s1
InChIKeyFVLYGIXBONITGJ-GDLZYMKVSA-N
XLogP5.74
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.49
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-amino-1-(3-methoxyphenyl)ethyl]-5-(3-methyl-1H-isoindol-5-yl)-2-(trifluoromethoxy)benzamide
CID 163427499
[(1S)-2-[(4-bromobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 8795978
3-(3-amino-1H-isoindol-5-yl)-N-[2-amino-1-(3-methoxyphenyl)ethyl]benzamide
CID 163802313
N-[1-(3-methoxyphenyl)-2-(methylamino)ethyl]-4-(3-methyl-2H-indazol-5-yl)pyridine-2-carboxamide
CID 146209021
N-[2-amino-1-(3-methylphenyl)ethyl]-2-methoxy-5-(3-methyl-1H-isoindol-5-yl)benzamide
CID 163869699
N-[3-hydroxy-1-(3-methoxyphenyl)propyl]-4-(1H-indazol-5-yl)pyridine-2-carboxamide
CID 146208862
N-[2-amino-1-(3-methoxyphenyl)ethyl]-6-bromoisoquinoline-3-carboxamide
CID 146207311
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 46437989
3-(4-bromophenyl)-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1H-pyrazole-5-carboxamide
CID 86937596
4-[2-(2-hydroxyethylamino)-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
CID 155518157
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]pyridine-4-carboxamide
CID 51283227
3-bromo-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43005762

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(4-bromobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxamide?
The IUPAC name of N-[(1S)-2-[(4-bromobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxamide (CID 167592556) is N-[(1S)-2-[(4-bromobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-[(4-bromobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxamide?
The canonical SMILES for N-[(1S)-2-[(4-bromobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxamide is COc1cccc([C@@H](CNC(=O)c2ccc(Br)cc2)NC(=O)c2cc(-c3ccc4c(c3)C(C)=NC4)ccn2)c1.
What is the InChIKey of N-[(1S)-2-[(4-bromobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxamide?
The InChIKey is FVLYGIXBONITGJ-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H27BrN4O3/c1-19-27-15-21(6-7-24(27)17-34-19)22-12-13-33-28(16-22)31(38)36-29(23-4-3-5-26(14-23)39-2)18-35-30(37)20-8-10-25(32)11-9-20/h3-16,29H,17-18H2,1-2H3,(H,35,37)(H,36,38)/t29-/m1/s1.
What are the key properties of N-[(1S)-2-[(4-bromobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxamide?
N-[(1S)-2-[(4-bromobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxamide has a molecular weight of 583.49 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(4-bromobenzoyl)amino]-1-(3-methoxyphenyl)ethyl]-4-(3-methyl-1H-isoindol-5-yl)pyridine-2-carboxamide is sourced from PubChem (CID 167592556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).