N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(2-cyclopropylethynyl)-3,6-dihydro-2H-pyridine-1-carboxamide

C23H24F4N4O2 — CID 90372844

IUPACN-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(2-cyclopropylethynyl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)N3CC=C(C#CC4CC4)CC3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIInChI=1S/C23H24F4N4O2/c1-22(13-19(23(25,26)27)33-20(28)30-22)17-12-16(6-7-18(17)24)29-21(32)31-10-8-15(9-11-31)5-4-14-2-3-14/h6-8,12,14,19H,2-3,9-11,13H2,1H3,(H2,28,30)(H,29,32)/t19-,22-/m0/s1
InChIKeyBZKSFWQFKKJRJY-UGKGYDQZSA-N
MW464.46 g/mol
LogP4.28
Rot. Bonds2

About N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(2-cyclopropylethynyl)-3,6-dihydro-2H-pyridine-1-carboxamide

N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(2-cyclopropylethynyl)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 90372844) has the molecular formula C23H24F4N4O2 and a molecular weight of 464.46 g/mol. Its IUPAC name is N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(2-cyclopropylethynyl)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(2-cyclopropylethynyl)-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID90372844
Molecular FormulaC23H24F4N4O2
Molecular Weight464.46 g/mol
Exact Mass464.18
IUPAC NameN-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(2-cyclopropylethynyl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)N3CC=C(C#CC4CC4)CC3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIInChI=1S/C23H24F4N4O2/c1-22(13-19(23(25,26)27)33-20(28)30-22)17-12-16(6-7-18(17)24)29-21(32)31-10-8-15(9-11-31)5-4-14-2-3-14/h6-8,12,14,19H,2-3,9-11,13H2,1H3,(H2,28,30)(H,29,32)/t19-,22-/m0/s1
InChIKeyBZKSFWQFKKJRJY-UGKGYDQZSA-N
XLogP4.28
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(2-cyclopropylethynyl)-3,6-dihydro-2H-pyridine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(2-cyclopropylethynyl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(2-cyclopropylethynyl)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 90372844) is N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(2-cyclopropylethynyl)-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(2-cyclopropylethynyl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(2-cyclopropylethynyl)-3,6-dihydro-2H-pyridine-1-carboxamide is C[C@@]1(c2cc(NC(=O)N3CC=C(C#CC4CC4)CC3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1.
What is the InChIKey of N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(2-cyclopropylethynyl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is BZKSFWQFKKJRJY-UGKGYDQZSA-N. The full InChI is InChI=1S/C23H24F4N4O2/c1-22(13-19(23(25,26)27)33-20(28)30-22)17-12-16(6-7-18(17)24)29-21(32)31-10-8-15(9-11-31)5-4-14-2-3-14/h6-8,12,14,19H,2-3,9-11,13H2,1H3,(H2,28,30)(H,29,32)/t19-,22-/m0/s1.
What are the key properties of N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(2-cyclopropylethynyl)-3,6-dihydro-2H-pyridine-1-carboxamide?
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(2-cyclopropylethynyl)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 464.46 g/mol, XLogP of 4.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-4-(2-cyclopropylethynyl)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 90372844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).