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

C18H14ClF5N4O2 — CID 90656195

IUPACN-[3-[(6S)-3-amino-6-fluoro-5-methyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
SMILESCC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)CO[C@@]1(F)C(F)(F)F
InChIInChI=1S/C18H14ClF5N4O2/c1-16(17(21,18(22,23)24)30-8-14(25)28-16)11-6-10(3-4-12(11)20)27-15(29)13-5-2-9(19)7-26-13/h2-7H,8H2,1H3,(H2,25,28)(H,27,29)/t16?,17-/m1/s1
InChIKeyOGJIFLGBZGLNLI-ZYMOGRSISA-N
MW448.78 g/mol
LogP3.96
Rot. Bonds3

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

N-[3-[(6S)-3-amino-6-fluoro-5-methyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide (PubChem CID 90656195) has the molecular formula C18H14ClF5N4O2 and a molecular weight of 448.78 g/mol. Its IUPAC name is N-[3-[(6S)-3-amino-6-fluoro-5-methyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(6S)-3-amino-6-fluoro-5-methyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
PubChem CID90656195
Molecular FormulaC18H14ClF5N4O2
Molecular Weight448.78 g/mol
Exact Mass448.07
IUPAC NameN-[3-[(6S)-3-amino-6-fluoro-5-methyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
SMILESCC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)CO[C@@]1(F)C(F)(F)F
InChIInChI=1S/C18H14ClF5N4O2/c1-16(17(21,18(22,23)24)30-8-14(25)28-16)11-6-10(3-4-12(11)20)27-15(29)13-5-2-9(19)7-26-13/h2-7H,8H2,1H3,(H2,25,28)(H,27,29)/t16?,17-/m1/s1
InChIKeyOGJIFLGBZGLNLI-ZYMOGRSISA-N
XLogP3.96
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.78
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(6S)-3-amino-6-fluoro-5-methyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The IUPAC name of N-[3-[(6S)-3-amino-6-fluoro-5-methyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide (CID 90656195) is N-[3-[(6S)-3-amino-6-fluoro-5-methyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(6S)-3-amino-6-fluoro-5-methyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(6S)-3-amino-6-fluoro-5-methyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide is CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)CO[C@@]1(F)C(F)(F)F.
What is the InChIKey of N-[3-[(6S)-3-amino-6-fluoro-5-methyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The InChIKey is OGJIFLGBZGLNLI-ZYMOGRSISA-N. The full InChI is InChI=1S/C18H14ClF5N4O2/c1-16(17(21,18(22,23)24)30-8-14(25)28-16)11-6-10(3-4-12(11)20)27-15(29)13-5-2-9(19)7-26-13/h2-7H,8H2,1H3,(H2,25,28)(H,27,29)/t16?,17-/m1/s1.
What are the key properties of N-[3-[(6S)-3-amino-6-fluoro-5-methyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
N-[3-[(6S)-3-amino-6-fluoro-5-methyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide has a molecular weight of 448.78 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6S)-3-amino-6-fluoro-5-methyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 90656195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).