N-[3-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide

C17H14Cl2F2N4O2 — CID 50913076

IUPACN-[3-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
SMILESNC1=NC(CF)(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)COC1
InChIInChI=1S/C17H14Cl2F2N4O2/c18-9-3-12(19)15(23-5-9)16(26)24-10-1-2-13(21)11(4-10)17(7-20)8-27-6-14(22)25-17/h1-5H,6-8H2,(H2,22,25)(H,24,26)
InChIKeyBHTMIZYGXBKFIO-UHFFFAOYSA-N
MW415.23 g/mol
LogP3.33
Rot. Bonds4

About N-[3-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide

N-[3-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide (PubChem CID 50913076) has the molecular formula C17H14Cl2F2N4O2 and a molecular weight of 415.23 g/mol. Its IUPAC name is N-[3-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
PubChem CID50913076
Molecular FormulaC17H14Cl2F2N4O2
Molecular Weight415.23 g/mol
Exact Mass414.05
IUPAC NameN-[3-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
SMILESNC1=NC(CF)(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)COC1
InChIInChI=1S/C17H14Cl2F2N4O2/c18-9-3-12(19)15(23-5-9)16(26)24-10-1-2-13(21)11(4-10)17(7-20)8-27-6-14(22)25-17/h1-5H,6-8H2,(H2,22,25)(H,24,26)
InChIKeyBHTMIZYGXBKFIO-UHFFFAOYSA-N
XLogP3.33
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.23
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide?
The IUPAC name of N-[3-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide (CID 50913076) is N-[3-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide?
The canonical SMILES for N-[3-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide is NC1=NC(CF)(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)COC1.
What is the InChIKey of N-[3-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide?
The InChIKey is BHTMIZYGXBKFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2F2N4O2/c18-9-3-12(19)15(23-5-9)16(26)24-10-1-2-13(21)11(4-10)17(7-20)8-27-6-14(22)25-17/h1-5H,6-8H2,(H2,22,25)(H,24,26).
What are the key properties of N-[3-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide?
N-[3-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide has a molecular weight of 415.23 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-amino-3-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide is sourced from PubChem (CID 50913076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).