(3S)-N-(5-bromo-2-pyridinyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide

C22H17BrFN3O2 — CID 92690930

IUPAC(3S)-N-(5-bromo-2-pyridinyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
SMILESO=C(C[C@@H](c1ccc(F)cc1)N1Cc2ccccc2C1=O)Nc1ccc(Br)cn1
InChIInChI=1S/C22H17BrFN3O2/c23-16-7-10-20(25-12-16)26-21(28)11-19(14-5-8-17(24)9-6-14)27-13-15-3-1-2-4-18(15)22(27)29/h1-10,12,19H,11,13H2,(H,25,26,28)/t19-/m0/s1
InChIKeyDIIIMANAAWKTBS-IBGZPJMESA-N
MW454.30 g/mol
LogP4.71
Rot. Bonds5

About (3S)-N-(5-bromo-2-pyridinyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide

(3S)-N-(5-bromo-2-pyridinyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide (PubChem CID 92690930) has the molecular formula C22H17BrFN3O2 and a molecular weight of 454.30 g/mol. Its IUPAC name is (3S)-N-(5-bromo-2-pyridinyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide.

Molecular Properties

Compound Name(3S)-N-(5-bromo-2-pyridinyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
PubChem CID92690930
Molecular FormulaC22H17BrFN3O2
Molecular Weight454.30 g/mol
Exact Mass453.05
IUPAC Name(3S)-N-(5-bromo-2-pyridinyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
SMILESO=C(C[C@@H](c1ccc(F)cc1)N1Cc2ccccc2C1=O)Nc1ccc(Br)cn1
InChIInChI=1S/C22H17BrFN3O2/c23-16-7-10-20(25-12-16)26-21(28)11-19(14-5-8-17(24)9-6-14)27-13-15-3-1-2-4-18(15)22(27)29/h1-10,12,19H,11,13H2,(H,25,26,28)/t19-/m0/s1
InChIKeyDIIIMANAAWKTBS-IBGZPJMESA-N
XLogP4.71
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.30
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(4-methylphenyl)-N-(5-methyl-2-pyridinyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92723099
N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277980
3-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277936
N-(5-bromo-2-pyridinyl)-2-(3-oxo-1H-isoindol-2-yl)propanamide
CID 20906112
(3S)-3-(4-fluorophenyl)-N-(3-methylbutyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92722909
(3R)-3-(4-fluorophenyl)-N-(3-methylbutyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92722908
(3S)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 92722931
N-(3-chloro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277999
(3S)-N,N-diethyl-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92706318
(3S)-N-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 92691170
3-(4-hydroxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanehydrazide
CID 5142925
N-(2-ethoxyphenyl)-3-(4-methylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278356

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(5-bromo-2-pyridinyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The IUPAC name of (3S)-N-(5-bromo-2-pyridinyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide (CID 92690930) is (3S)-N-(5-bromo-2-pyridinyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide.
What is the SMILES notation for (3S)-N-(5-bromo-2-pyridinyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The canonical SMILES for (3S)-N-(5-bromo-2-pyridinyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide is O=C(C[C@@H](c1ccc(F)cc1)N1Cc2ccccc2C1=O)Nc1ccc(Br)cn1.
What is the InChIKey of (3S)-N-(5-bromo-2-pyridinyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The InChIKey is DIIIMANAAWKTBS-IBGZPJMESA-N. The full InChI is InChI=1S/C22H17BrFN3O2/c23-16-7-10-20(25-12-16)26-21(28)11-19(14-5-8-17(24)9-6-14)27-13-15-3-1-2-4-18(15)22(27)29/h1-10,12,19H,11,13H2,(H,25,26,28)/t19-/m0/s1.
What are the key properties of (3S)-N-(5-bromo-2-pyridinyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
(3S)-N-(5-bromo-2-pyridinyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide has a molecular weight of 454.30 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(5-bromo-2-pyridinyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide is sourced from PubChem (CID 92690930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).