(5R)-5-[5-[[3-(2,2-difluoroethoxy)-2-pyridinyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine

C18H17F5N4O2 — CID 71550507

IUPAC(5R)-5-[5-[[3-(2,2-difluoroethoxy)-2-pyridinyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine
SMILESNC1=N[C@@](c2cc(Nc3ncccc3OCC(F)F)ccc2F)(C(F)F)COC1
InChIInChI=1S/C18H17F5N4O2/c19-12-4-3-10(26-16-13(2-1-5-25-16)29-7-14(20)21)6-11(12)18(17(22)23)9-28-8-15(24)27-18/h1-6,14,17H,7-9H2,(H2,24,27)(H,25,26)/t18-/m0/s1
InChIKeyCIKVIYFCFMSDCC-SFHVURJKSA-N
MW416.35 g/mol
LogP3.46
Rot. Bonds7

About (5R)-5-[5-[[3-(2,2-difluoroethoxy)-2-pyridinyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine

(5R)-5-[5-[[3-(2,2-difluoroethoxy)-2-pyridinyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine (PubChem CID 71550507) has the molecular formula C18H17F5N4O2 and a molecular weight of 416.35 g/mol. Its IUPAC name is (5R)-5-[5-[[3-(2,2-difluoroethoxy)-2-pyridinyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine.

Molecular Properties

Compound Name(5R)-5-[5-[[3-(2,2-difluoroethoxy)-2-pyridinyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine
PubChem CID71550507
Molecular FormulaC18H17F5N4O2
Molecular Weight416.35 g/mol
Exact Mass416.13
IUPAC Name(5R)-5-[5-[[3-(2,2-difluoroethoxy)-2-pyridinyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine
SMILESNC1=N[C@@](c2cc(Nc3ncccc3OCC(F)F)ccc2F)(C(F)F)COC1
InChIInChI=1S/C18H17F5N4O2/c19-12-4-3-10(26-16-13(2-1-5-25-16)29-7-14(20)21)6-11(12)18(17(22)23)9-28-8-15(24)27-18/h1-6,14,17H,7-9H2,(H2,24,27)(H,25,26)/t18-/m0/s1
InChIKeyCIKVIYFCFMSDCC-SFHVURJKSA-N
XLogP3.46
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[5-[[3-(2,2-difluoroethoxy)-2-pyridinyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine?
The IUPAC name of (5R)-5-[5-[[3-(2,2-difluoroethoxy)-2-pyridinyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine (CID 71550507) is (5R)-5-[5-[[3-(2,2-difluoroethoxy)-2-pyridinyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine.
What is the SMILES notation for (5R)-5-[5-[[3-(2,2-difluoroethoxy)-2-pyridinyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine?
The canonical SMILES for (5R)-5-[5-[[3-(2,2-difluoroethoxy)-2-pyridinyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine is NC1=N[C@@](c2cc(Nc3ncccc3OCC(F)F)ccc2F)(C(F)F)COC1.
What is the InChIKey of (5R)-5-[5-[[3-(2,2-difluoroethoxy)-2-pyridinyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine?
The InChIKey is CIKVIYFCFMSDCC-SFHVURJKSA-N. The full InChI is InChI=1S/C18H17F5N4O2/c19-12-4-3-10(26-16-13(2-1-5-25-16)29-7-14(20)21)6-11(12)18(17(22)23)9-28-8-15(24)27-18/h1-6,14,17H,7-9H2,(H2,24,27)(H,25,26)/t18-/m0/s1.
What are the key properties of (5R)-5-[5-[[3-(2,2-difluoroethoxy)-2-pyridinyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine?
(5R)-5-[5-[[3-(2,2-difluoroethoxy)-2-pyridinyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine has a molecular weight of 416.35 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[5-[[3-(2,2-difluoroethoxy)-2-pyridinyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-amine is sourced from PubChem (CID 71550507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).