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

C18H16ClF3N4O2 — CID 90656193

IUPACN-[3-[(2R,3R)-5-amino-2-(difluoromethyl)-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
SMILESC[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)CO[C@H]1C(F)F
InChIInChI=1S/C18H16ClF3N4O2/c1-18(15(16(21)22)28-8-14(23)26-18)11-6-10(3-4-12(11)20)25-17(27)13-5-2-9(19)7-24-13/h2-7,15-16H,8H2,1H3,(H2,23,26)(H,25,27)/t15-,18+/m0/s1
InChIKeyWDWMKAZTQGFSLL-MAUKXSAKSA-N
MW412.80 g/mol
LogP3.36
Rot. Bonds4

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

N-[3-[(2R,3R)-5-amino-2-(difluoromethyl)-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide (PubChem CID 90656193) has the molecular formula C18H16ClF3N4O2 and a molecular weight of 412.80 g/mol. Its IUPAC name is N-[3-[(2R,3R)-5-amino-2-(difluoromethyl)-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(2R,3R)-5-amino-2-(difluoromethyl)-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
PubChem CID90656193
Molecular FormulaC18H16ClF3N4O2
Molecular Weight412.80 g/mol
Exact Mass412.09
IUPAC NameN-[3-[(2R,3R)-5-amino-2-(difluoromethyl)-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
SMILESC[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)CO[C@H]1C(F)F
InChIInChI=1S/C18H16ClF3N4O2/c1-18(15(16(21)22)28-8-14(23)26-18)11-6-10(3-4-12(11)20)25-17(27)13-5-2-9(19)7-24-13/h2-7,15-16H,8H2,1H3,(H2,23,26)(H,25,27)/t15-,18+/m0/s1
InChIKeyWDWMKAZTQGFSLL-MAUKXSAKSA-N
XLogP3.36
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[(2R,3R)-5-amino-2-(difluoromethyl)-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R,3R)-5-amino-2-(difluoromethyl)-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The IUPAC name of N-[3-[(2R,3R)-5-amino-2-(difluoromethyl)-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide (CID 90656193) is N-[3-[(2R,3R)-5-amino-2-(difluoromethyl)-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(2R,3R)-5-amino-2-(difluoromethyl)-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(2R,3R)-5-amino-2-(difluoromethyl)-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide is C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)CO[C@H]1C(F)F.
What is the InChIKey of N-[3-[(2R,3R)-5-amino-2-(difluoromethyl)-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
The InChIKey is WDWMKAZTQGFSLL-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H16ClF3N4O2/c1-18(15(16(21)22)28-8-14(23)26-18)11-6-10(3-4-12(11)20)25-17(27)13-5-2-9(19)7-24-13/h2-7,15-16H,8H2,1H3,(H2,23,26)(H,25,27)/t15-,18+/m0/s1.
What are the key properties of N-[3-[(2R,3R)-5-amino-2-(difluoromethyl)-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?
N-[3-[(2R,3R)-5-amino-2-(difluoromethyl)-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide has a molecular weight of 412.80 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R,3R)-5-amino-2-(difluoromethyl)-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 90656193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).