N-[6-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-4-ium-3-yl]-2-pyridinyl]-5-chloropyridine-2-carboxamide;5-chloropyridine-2-carboxylic acid;2,2,2-trifluoroacetate

C24H20Cl2F4N6O6 — CID 161428940

IUPACN-[6-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-4-ium-3-yl]-2-pyridinyl]-5-chloropyridine-2-carboxamide;5-chloropyridine-2-carboxylic acid;2,2,2-trifluoroacetate
SMILESNC1=[NH+]C(CF)(c2cccc(NC(=O)c3ccc(Cl)cn3)n2)COC1.O=C(O)c1ccc(Cl)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C16H15ClFN5O2.C6H4ClNO2.C2HF3O2/c17-10-4-5-11(20-6-10)15(24)22-14-3-1-2-12(21-14)16(8-18)9-25-7-13(19)23-16;7-4-1-2-5(6(9)10)8-3-4;3-2(4,5)1(6)7/h1-6H,7-9H2,(H2,19,23)(H,21,22,24);1-3H,(H,9,10);(H,6,7)
InChIKeyWNTUBQCUYWUKRA-UHFFFAOYSA-N
MW635.36 g/mol
LogP0.75
Rot. Bonds5

About N-[6-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-4-ium-3-yl]-2-pyridinyl]-5-chloropyridine-2-carboxamide;5-chloropyridine-2-carboxylic acid;2,2,2-trifluoroacetate

N-[6-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-4-ium-3-yl]-2-pyridinyl]-5-chloropyridine-2-carboxamide;5-chloropyridine-2-carboxylic acid;2,2,2-trifluoroacetate (PubChem CID 161428940) has the molecular formula C24H20Cl2F4N6O6 and a molecular weight of 635.36 g/mol. Its IUPAC name is N-[6-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-4-ium-3-yl]-2-pyridinyl]-5-chloropyridine-2-carboxamide;5-chloropyridine-2-carboxylic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN-[6-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-4-ium-3-yl]-2-pyridinyl]-5-chloropyridine-2-carboxamide;5-chloropyridine-2-carboxylic acid;2,2,2-trifluoroacetate
PubChem CID161428940
Molecular FormulaC24H20Cl2F4N6O6
Molecular Weight635.36 g/mol
Exact Mass634.08
IUPAC NameN-[6-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-4-ium-3-yl]-2-pyridinyl]-5-chloropyridine-2-carboxamide;5-chloropyridine-2-carboxylic acid;2,2,2-trifluoroacetate
SMILESNC1=[NH+]C(CF)(c2cccc(NC(=O)c3ccc(Cl)cn3)n2)COC1.O=C(O)c1ccc(Cl)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C16H15ClFN5O2.C6H4ClNO2.C2HF3O2/c17-10-4-5-11(20-6-10)15(24)22-14-3-1-2-12(21-14)16(8-18)9-25-7-13(19)23-16;7-4-1-2-5(6(9)10)8-3-4;3-2(4,5)1(6)7/h1-6H,7-9H2,(H2,19,23)(H,21,22,24);1-3H,(H,9,10);(H,6,7)
InChIKeyWNTUBQCUYWUKRA-UHFFFAOYSA-N
XLogP0.75
TPSA194.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.36
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[6-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-4-ium-3-yl]-2-pyridinyl]-5-chloropyridine-2-carboxamide;5-chloropyridine-2-carboxylic acid;2,2,2-trifluoroacetate with MolForge

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Related Compounds

Umibecestat
CID 88602735
N-[6-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-5-fluoropyridin-2-yl]-3,5-dichloropyridine-2-carboxamide
CID 89951906
US10035794, Example 3
CID 57523960
N-[6-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-5-fluoropyridin-2-yl]-3-chloro-5-cyanopyridine-2-carboxamide
CID 70356242
US10035794, Example 6
CID 136214975
US10035794, Example 21
CID 136214979
US10683287, Example 21
CID 155802695
{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]carbamoyl}methyl pyridine-2-carboxylate
CID 2376998
N-[6-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-4-ium-3-yl]-2-pyridinyl]-5-chloropyridine-2-carboxamide
CID 136277825
N-[6-[5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]pyridin-2-yl]-5-chloro-4,6-dideuterio-3-(trideuteriomethyl)pyridine-2-carboxamide
CID 57524142
N-[6-[5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-5-fluoropyridin-2-yl]-3,5-dichloropyridine-2-carboxamide
CID 57524300
N-[6-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-5-fluoropyridin-2-yl]-3-chloro-5-cyanopyridine-2-carboxamide
CID 57524374

Frequently Asked Questions

What is the IUPAC name of N-[6-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-4-ium-3-yl]-2-pyridinyl]-5-chloropyridine-2-carboxamide;5-chloropyridine-2-carboxylic acid;2,2,2-trifluoroacetate?
The IUPAC name of N-[6-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-4-ium-3-yl]-2-pyridinyl]-5-chloropyridine-2-carboxamide;5-chloropyridine-2-carboxylic acid;2,2,2-trifluoroacetate (CID 161428940) is N-[6-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-4-ium-3-yl]-2-pyridinyl]-5-chloropyridine-2-carboxamide;5-chloropyridine-2-carboxylic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for N-[6-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-4-ium-3-yl]-2-pyridinyl]-5-chloropyridine-2-carboxamide;5-chloropyridine-2-carboxylic acid;2,2,2-trifluoroacetate?
The canonical SMILES for N-[6-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-4-ium-3-yl]-2-pyridinyl]-5-chloropyridine-2-carboxamide;5-chloropyridine-2-carboxylic acid;2,2,2-trifluoroacetate is NC1=[NH+]C(CF)(c2cccc(NC(=O)c3ccc(Cl)cn3)n2)COC1.O=C(O)c1ccc(Cl)cn1.O=C([O-])C(F)(F)F.
What is the InChIKey of N-[6-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-4-ium-3-yl]-2-pyridinyl]-5-chloropyridine-2-carboxamide;5-chloropyridine-2-carboxylic acid;2,2,2-trifluoroacetate?
The InChIKey is WNTUBQCUYWUKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN5O2.C6H4ClNO2.C2HF3O2/c17-10-4-5-11(20-6-10)15(24)22-14-3-1-2-12(21-14)16(8-18)9-25-7-13(19)23-16;7-4-1-2-5(6(9)10)8-3-4;3-2(4,5)1(6)7/h1-6H,7-9H2,(H2,19,23)(H,21,22,24);1-3H,(H,9,10);(H,6,7).
What are the key properties of N-[6-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-4-ium-3-yl]-2-pyridinyl]-5-chloropyridine-2-carboxamide;5-chloropyridine-2-carboxylic acid;2,2,2-trifluoroacetate?
N-[6-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-4-ium-3-yl]-2-pyridinyl]-5-chloropyridine-2-carboxamide;5-chloropyridine-2-carboxylic acid;2,2,2-trifluoroacetate has a molecular weight of 635.36 g/mol, XLogP of 0.75, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-4-ium-3-yl]-2-pyridinyl]-5-chloropyridine-2-carboxamide;5-chloropyridine-2-carboxylic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 161428940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).