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

C17H18F3N5O2 — CID 71550508

IUPAC2-N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-methoxypyridine-2,5-diamine
SMILESCOc1cc(N)cnc1Nc1ccc(F)c([C@]2(C(F)F)COCC(N)=N2)c1
InChIInChI=1S/C17H18F3N5O2/c1-26-13-4-9(21)6-23-15(13)24-10-2-3-12(18)11(5-10)17(16(19)20)8-27-7-14(22)25-17/h2-6,16H,7-8,21H2,1H3,(H2,22,25)(H,23,24)/t17-/m0/s1
InChIKeyBULJFAPFXZXMNJ-KRWDZBQOSA-N
MW381.36 g/mol
LogP2.40
Rot. Bonds5

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

2-N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-methoxypyridine-2,5-diamine (PubChem CID 71550508) has the molecular formula C17H18F3N5O2 and a molecular weight of 381.36 g/mol. Its IUPAC name is 2-N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-methoxypyridine-2,5-diamine.

Molecular Properties

Compound Name2-N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-methoxypyridine-2,5-diamine
PubChem CID71550508
Molecular FormulaC17H18F3N5O2
Molecular Weight381.36 g/mol
Exact Mass381.14
IUPAC Name2-N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-methoxypyridine-2,5-diamine
SMILESCOc1cc(N)cnc1Nc1ccc(F)c([C@]2(C(F)F)COCC(N)=N2)c1
InChIInChI=1S/C17H18F3N5O2/c1-26-13-4-9(21)6-23-15(13)24-10-2-3-12(18)11(5-10)17(16(19)20)8-27-7-14(22)25-17/h2-6,16H,7-8,21H2,1H3,(H2,22,25)(H,23,24)/t17-/m0/s1
InChIKeyBULJFAPFXZXMNJ-KRWDZBQOSA-N
XLogP2.40
TPSA107.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-methoxypyridine-2,5-diamine?
The IUPAC name of 2-N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-methoxypyridine-2,5-diamine (CID 71550508) is 2-N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-methoxypyridine-2,5-diamine.
What is the SMILES notation for 2-N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-methoxypyridine-2,5-diamine?
The canonical SMILES for 2-N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-methoxypyridine-2,5-diamine is COc1cc(N)cnc1Nc1ccc(F)c([C@]2(C(F)F)COCC(N)=N2)c1.
What is the InChIKey of 2-N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-methoxypyridine-2,5-diamine?
The InChIKey is BULJFAPFXZXMNJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18F3N5O2/c1-26-13-4-9(21)6-23-15(13)24-10-2-3-12(18)11(5-10)17(16(19)20)8-27-7-14(22)25-17/h2-6,16H,7-8,21H2,1H3,(H2,22,25)(H,23,24)/t17-/m0/s1.
What are the key properties of 2-N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-methoxypyridine-2,5-diamine?
2-N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-methoxypyridine-2,5-diamine has a molecular weight of 381.36 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-3-methoxypyridine-2,5-diamine is sourced from PubChem (CID 71550508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).