2-chloro-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-6-methylpyridine-4-carboxamide

C26H28ClF2N3O — CID 142241804

IUPAC2-chloro-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-6-methylpyridine-4-carboxamide
SMILESCCc1cccc(CNCC[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)nc(Cl)c2)c1
InChIInChI=1S/C26H28ClF2N3O/c1-3-18-5-4-6-19(10-18)16-30-8-7-24(13-20-11-22(28)15-23(29)12-20)32-26(33)21-9-17(2)31-25(27)14-21/h4-6,9-12,14-15,24,30H,3,7-8,13,16H2,1-2H3,(H,32,33)/t24-/m1/s1
InChIKeyCSTTVJQQMUWRMA-XMMPIXPASA-N
MW471.98 g/mol
LogP5.41
Rot. Bonds10

About 2-chloro-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-6-methylpyridine-4-carboxamide

2-chloro-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-6-methylpyridine-4-carboxamide (PubChem CID 142241804) has the molecular formula C26H28ClF2N3O and a molecular weight of 471.98 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-6-methylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-6-methylpyridine-4-carboxamide
PubChem CID142241804
Molecular FormulaC26H28ClF2N3O
Molecular Weight471.98 g/mol
Exact Mass471.19
IUPAC Name2-chloro-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-6-methylpyridine-4-carboxamide
SMILESCCc1cccc(CNCC[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)nc(Cl)c2)c1
InChIInChI=1S/C26H28ClF2N3O/c1-3-18-5-4-6-19(10-18)16-30-8-7-24(13-20-11-22(28)15-23(29)12-20)32-26(33)21-9-17(2)31-25(27)14-21/h4-6,9-12,14-15,24,30H,3,7-8,13,16H2,1-2H3,(H,32,33)/t24-/m1/s1
InChIKeyCSTTVJQQMUWRMA-XMMPIXPASA-N
XLogP5.41
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.98
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-methyl-1,3-oxazole-5-carboxamide
CID 142242320
N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(2-methylpropyl)amino]methyl]benzamide
CID 142242501
1-butyl-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-methylindole-6-carboxamide
CID 142242820
N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[(2-methylhydrazinyl)diazenyl]benzamide
CID 142241831
N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[methyl(3-methylbutyl)sulfamoyl]benzamide
CID 142242789
2-chloro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-6-methylpyridine-4-carboxamide
CID 102673663
3-[2-[3-[[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]carbamoyl]phenyl]-1,3-oxazol-5-yl]propanoic acid
CID 142242662
N-[1-(3,5-difluorophenyl)-4-[(3-iodophenyl)methylamino]butan-2-yl]-3-methyl-5-[[methyl(propyl)amino]methyl]benzamide;dihydrochloride
CID 142673323
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
4-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-2-N,2-N-dipropylpyridine-2,4-dicarboxamide
CID 21085290
(3S)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine
CID 69324163
N-[2-[[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]amino]-2-oxoethyl]-3-methylsulfanyl-N-pentylpropanamide
CID 142242572

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-6-methylpyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-6-methylpyridine-4-carboxamide (CID 142241804) is 2-chloro-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-6-methylpyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-6-methylpyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-6-methylpyridine-4-carboxamide is CCc1cccc(CNCC[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)nc(Cl)c2)c1.
What is the InChIKey of 2-chloro-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-6-methylpyridine-4-carboxamide?
The InChIKey is CSTTVJQQMUWRMA-XMMPIXPASA-N. The full InChI is InChI=1S/C26H28ClF2N3O/c1-3-18-5-4-6-19(10-18)16-30-8-7-24(13-20-11-22(28)15-23(29)12-20)32-26(33)21-9-17(2)31-25(27)14-21/h4-6,9-12,14-15,24,30H,3,7-8,13,16H2,1-2H3,(H,32,33)/t24-/m1/s1.
What are the key properties of 2-chloro-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-6-methylpyridine-4-carboxamide?
2-chloro-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-6-methylpyridine-4-carboxamide has a molecular weight of 471.98 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-6-methylpyridine-4-carboxamide is sourced from PubChem (CID 142241804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).