N-(cyanomethyl)-2-formamido-4-methylpentanamide;5-(2-fluoro-5-methylphenyl)-1-methyl-3,4-dihydro-2H-pyridine

C22H31FN4O2 — CID 145020504

IUPACN-(cyanomethyl)-2-formamido-4-methylpentanamide;5-(2-fluoro-5-methylphenyl)-1-methyl-3,4-dihydro-2H-pyridine
SMILESCC(C)CC(NC=O)C(=O)NCC#N.Cc1ccc(F)c(C2=CN(C)CCC2)c1
InChIInChI=1S/C13H16FN.C9H15N3O2/c1-10-5-6-13(14)12(8-10)11-4-3-7-15(2)9-11;1-7(2)5-8(12-6-13)9(14)11-4-3-10/h5-6,8-9H,3-4,7H2,1-2H3;6-8H,4-5H2,1-2H3,(H,11,14)(H,12,13)
InChIKeyBBFVVIFGEGQENG-UHFFFAOYSA-N
MW402.51 g/mol
LogP2.99
Rot. Bonds7

About N-(cyanomethyl)-2-formamido-4-methylpentanamide;5-(2-fluoro-5-methylphenyl)-1-methyl-3,4-dihydro-2H-pyridine

N-(cyanomethyl)-2-formamido-4-methylpentanamide;5-(2-fluoro-5-methylphenyl)-1-methyl-3,4-dihydro-2H-pyridine (PubChem CID 145020504) has the molecular formula C22H31FN4O2 and a molecular weight of 402.51 g/mol. Its IUPAC name is N-(cyanomethyl)-2-formamido-4-methylpentanamide;5-(2-fluoro-5-methylphenyl)-1-methyl-3,4-dihydro-2H-pyridine.

Molecular Properties

Compound NameN-(cyanomethyl)-2-formamido-4-methylpentanamide;5-(2-fluoro-5-methylphenyl)-1-methyl-3,4-dihydro-2H-pyridine
PubChem CID145020504
Molecular FormulaC22H31FN4O2
Molecular Weight402.51 g/mol
Exact Mass402.24
IUPAC NameN-(cyanomethyl)-2-formamido-4-methylpentanamide;5-(2-fluoro-5-methylphenyl)-1-methyl-3,4-dihydro-2H-pyridine
SMILESCC(C)CC(NC=O)C(=O)NCC#N.Cc1ccc(F)c(C2=CN(C)CCC2)c1
InChIInChI=1S/C13H16FN.C9H15N3O2/c1-10-5-6-13(14)12(8-10)11-4-3-7-15(2)9-11;1-7(2)5-8(12-6-13)9(14)11-4-3-10/h5-6,8-9H,3-4,7H2,1-2H3;6-8H,4-5H2,1-2H3,(H,11,14)(H,12,13)
InChIKeyBBFVVIFGEGQENG-UHFFFAOYSA-N
XLogP2.99
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(2-fluoro-5-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 118893152
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-5-phenyl-3,4-dihydro-2H-pyridine-1-carboxamide
CID 118893228
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-2,3,4-trifluorobenzamide
CID 127054399
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide
CID 18186669
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 18186666
(2S)-N-(cyanomethyl)-2-[[4-(5-fluoro-2-methylphenyl)thiophen-3-yl]amino]-4-methylpentanamide
CID 87715761
(2S)-N-(cyanomethyl)-2-[[4-(2-fluoro-4-piperazin-1-ylphenyl)-3-methyl-1,2-thiazol-5-yl]amino]-4-methylpentanamide
CID 87715416
(2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[4-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]phenyl]ethyl]amino]pentanamide
CID 87345176
(2S)-2-[(2-fluoro-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61196510
(2S)-N-(cyanomethyl)-2-[[1-[4-(2,6-difluorophenyl)phenyl]-2,2-difluoroethyl]amino]-4-methylpentanamide
CID 143398503
2-methyl-3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)propanoic acid
CID 43538734
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxybenzamide
CID 18186637

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-formamido-4-methylpentanamide;5-(2-fluoro-5-methylphenyl)-1-methyl-3,4-dihydro-2H-pyridine?
The IUPAC name of N-(cyanomethyl)-2-formamido-4-methylpentanamide;5-(2-fluoro-5-methylphenyl)-1-methyl-3,4-dihydro-2H-pyridine (CID 145020504) is N-(cyanomethyl)-2-formamido-4-methylpentanamide;5-(2-fluoro-5-methylphenyl)-1-methyl-3,4-dihydro-2H-pyridine.
What is the SMILES notation for N-(cyanomethyl)-2-formamido-4-methylpentanamide;5-(2-fluoro-5-methylphenyl)-1-methyl-3,4-dihydro-2H-pyridine?
The canonical SMILES for N-(cyanomethyl)-2-formamido-4-methylpentanamide;5-(2-fluoro-5-methylphenyl)-1-methyl-3,4-dihydro-2H-pyridine is CC(C)CC(NC=O)C(=O)NCC#N.Cc1ccc(F)c(C2=CN(C)CCC2)c1.
What is the InChIKey of N-(cyanomethyl)-2-formamido-4-methylpentanamide;5-(2-fluoro-5-methylphenyl)-1-methyl-3,4-dihydro-2H-pyridine?
The InChIKey is BBFVVIFGEGQENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN.C9H15N3O2/c1-10-5-6-13(14)12(8-10)11-4-3-7-15(2)9-11;1-7(2)5-8(12-6-13)9(14)11-4-3-10/h5-6,8-9H,3-4,7H2,1-2H3;6-8H,4-5H2,1-2H3,(H,11,14)(H,12,13).
What are the key properties of N-(cyanomethyl)-2-formamido-4-methylpentanamide;5-(2-fluoro-5-methylphenyl)-1-methyl-3,4-dihydro-2H-pyridine?
N-(cyanomethyl)-2-formamido-4-methylpentanamide;5-(2-fluoro-5-methylphenyl)-1-methyl-3,4-dihydro-2H-pyridine has a molecular weight of 402.51 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-formamido-4-methylpentanamide;5-(2-fluoro-5-methylphenyl)-1-methyl-3,4-dihydro-2H-pyridine is sourced from PubChem (CID 145020504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).