(2S,3S)-2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-3-methylpentanamide

C24H25F2N3O3 — CID 129114064

IUPAC(2S,3S)-2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(C)c1cc(F)c(C(=O)c2cccc3c(=O)[nH]ccc23)c(F)c1)C(N)=O
InChIInChI=1S/C24H25F2N3O3/c1-4-12(2)21(23(27)31)29-13(3)14-10-18(25)20(19(26)11-14)22(30)16-6-5-7-17-15(16)8-9-28-24(17)32/h5-13,21,29H,4H2,1-3H3,(H2,27,31)(H,28,32)/t12-,13?,21-/m0/s1
InChIKeyOSETVUWHDMTGLG-WRSGWIBUSA-N
MW441.48 g/mol
LogP3.59
Rot. Bonds8

About (2S,3S)-2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-3-methylpentanamide

(2S,3S)-2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-3-methylpentanamide (PubChem CID 129114064) has the molecular formula C24H25F2N3O3 and a molecular weight of 441.48 g/mol. Its IUPAC name is (2S,3S)-2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-3-methylpentanamide
PubChem CID129114064
Molecular FormulaC24H25F2N3O3
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Name(2S,3S)-2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(C)c1cc(F)c(C(=O)c2cccc3c(=O)[nH]ccc23)c(F)c1)C(N)=O
InChIInChI=1S/C24H25F2N3O3/c1-4-12(2)21(23(27)31)29-13(3)14-10-18(25)20(19(26)11-14)22(30)16-6-5-7-17-15(16)8-9-28-24(17)32/h5-13,21,29H,4H2,1-3H3,(H2,27,31)(H,28,32)/t12-,13?,21-/m0/s1
InChIKeyOSETVUWHDMTGLG-WRSGWIBUSA-N
XLogP3.59
TPSA105.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-3-methylpentanamide with MolForge

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Related Compounds

5-[2,6-difluoro-4-[(1S)-1-(2-methoxyethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one;hydrochloride
CID 129114132
[2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-2-oxoethyl]carbamic acid
CID 129114259
[2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-2-oxoethyl]-methylcarbamic acid
CID 118326284
2-[2-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]propan-2-ylamino]acetamide
CID 129114020
5-[3-(1-aminoethyl)-2,6-difluoro-4-methoxybenzoyl]-2H-isoquinolin-1-one
CID 129114563
[(1R)-1-[4-(1-ethoxy-3-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamic acid
CID 129114317
methyl 3-methyl-2-[1-(4-methylphenyl)ethylamino]pentanoate
CID 43732410
2-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butanamide
CID 81365724
methyl 4-(1-aminoethyl)-2,6-difluorobenzoate
CID 167297301
methyl 2-[1-(4-bromophenyl)ethylamino]-3-methylpentanoate
CID 43732334
ethyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate
CID 139415474
2,3-difluoro-N-(3-methylpentan-2-yl)benzamide
CID 62660589

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-3-methylpentanamide (CID 129114064) is (2S,3S)-2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-3-methylpentanamide is CC[C@H](C)[C@H](NC(C)c1cc(F)c(C(=O)c2cccc3c(=O)[nH]ccc23)c(F)c1)C(N)=O.
What is the InChIKey of (2S,3S)-2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-3-methylpentanamide?
The InChIKey is OSETVUWHDMTGLG-WRSGWIBUSA-N. The full InChI is InChI=1S/C24H25F2N3O3/c1-4-12(2)21(23(27)31)29-13(3)14-10-18(25)20(19(26)11-14)22(30)16-6-5-7-17-15(16)8-9-28-24(17)32/h5-13,21,29H,4H2,1-3H3,(H2,27,31)(H,28,32)/t12-,13?,21-/m0/s1.
What are the key properties of (2S,3S)-2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-3-methylpentanamide?
(2S,3S)-2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-3-methylpentanamide has a molecular weight of 441.48 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[1-[3,5-difluoro-4-(1-oxo-2H-isoquinoline-5-carbonyl)phenyl]ethylamino]-3-methylpentanamide is sourced from PubChem (CID 129114064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).