N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide

C18H17F3N4O3 — CID 66558602

IUPACN-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide
SMILESC[C@]1(c2cc(NC(=O)c3ccc(OCF)cn3)ccc2F)N=C(N)OC[C@@H]1F
InChIInChI=1S/C18H17F3N4O3/c1-18(15(21)8-27-17(22)25-18)12-6-10(2-4-13(12)20)24-16(26)14-5-3-11(7-23-14)28-9-19/h2-7,15H,8-9H2,1H3,(H2,22,25)(H,24,26)/t15-,18+/m0/s1
InChIKeyNTRJCURAORAYRG-MAUKXSAKSA-N
MW394.35 g/mol
LogP2.68
Rot. Bonds5

About N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide

N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide (PubChem CID 66558602) has the molecular formula C18H17F3N4O3 and a molecular weight of 394.35 g/mol. Its IUPAC name is N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide
PubChem CID66558602
Molecular FormulaC18H17F3N4O3
Molecular Weight394.35 g/mol
Exact Mass394.13
IUPAC NameN-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide
SMILESC[C@]1(c2cc(NC(=O)c3ccc(OCF)cn3)ccc2F)N=C(N)OC[C@@H]1F
InChIInChI=1S/C18H17F3N4O3/c1-18(15(21)8-27-17(22)25-18)12-6-10(2-4-13(12)20)24-16(26)14-5-3-11(7-23-14)28-9-19/h2-7,15H,8-9H2,1H3,(H2,22,25)(H,24,26)/t15-,18+/m0/s1
InChIKeyNTRJCURAORAYRG-MAUKXSAKSA-N
XLogP2.68
TPSA98.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide?
The IUPAC name of N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide (CID 66558602) is N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide?
The canonical SMILES for N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide is C[C@]1(c2cc(NC(=O)c3ccc(OCF)cn3)ccc2F)N=C(N)OC[C@@H]1F.
What is the InChIKey of N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide?
The InChIKey is NTRJCURAORAYRG-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H17F3N4O3/c1-18(15(21)8-27-17(22)25-18)12-6-10(2-4-13(12)20)24-16(26)14-5-3-11(7-23-14)28-9-19/h2-7,15H,8-9H2,1H3,(H2,22,25)(H,24,26)/t15-,18+/m0/s1.
What are the key properties of N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide?
N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide has a molecular weight of 394.35 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 66558602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).