N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(2-fluoro-5-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide

C21H27FN4O2 — CID 118893152

IUPACN-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(2-fluoro-5-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCc1ccc(F)c(C2=CCN(C(=O)NC(CC(C)C)C(=O)NCC#N)CC2)c1
InChIInChI=1S/C21H27FN4O2/c1-14(2)12-19(20(27)24-9-8-23)25-21(28)26-10-6-16(7-11-26)17-13-15(3)4-5-18(17)22/h4-6,13-14,19H,7,9-12H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyIHXOLAMUKHRTER-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.99
Rot. Bonds6

About N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(2-fluoro-5-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide

N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(2-fluoro-5-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 118893152) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(2-fluoro-5-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(2-fluoro-5-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID118893152
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC NameN-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(2-fluoro-5-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCc1ccc(F)c(C2=CCN(C(=O)NC(CC(C)C)C(=O)NCC#N)CC2)c1
InChIInChI=1S/C21H27FN4O2/c1-14(2)12-19(20(27)24-9-8-23)25-21(28)26-10-6-16(7-11-26)17-13-15(3)4-5-18(17)22/h4-6,13-14,19H,7,9-12H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyIHXOLAMUKHRTER-UHFFFAOYSA-N
XLogP2.99
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(2-fluoro-5-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(2-fluoro-5-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 118893152) is N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(2-fluoro-5-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(2-fluoro-5-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(2-fluoro-5-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide is Cc1ccc(F)c(C2=CCN(C(=O)NC(CC(C)C)C(=O)NCC#N)CC2)c1.
What is the InChIKey of N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(2-fluoro-5-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is IHXOLAMUKHRTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-14(2)12-19(20(27)24-9-8-23)25-21(28)26-10-6-16(7-11-26)17-13-15(3)4-5-18(17)22/h4-6,13-14,19H,7,9-12H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(2-fluoro-5-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide?
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(2-fluoro-5-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 386.47 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(2-fluoro-5-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 118893152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).