N-[3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide

C17H15F4N5O3 — CID 74222187

IUPACN-[3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
SMILESNC1=N[C@@](c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)(C(F)F)CCO1
InChIInChI=1S/C17H15F4N5O3/c18-8-29-13-7-23-12(6-24-13)14(27)25-9-1-2-11(19)10(5-9)17(15(20)21)3-4-28-16(22)26-17/h1-2,5-7,15H,3-4,8H2,(H2,22,26)(H,25,27)/t17-/m0/s1
InChIKeyZKFVCLZXJDGJKH-KRWDZBQOSA-N
MW413.33 g/mol
LogP2.37
Rot. Bonds6

About N-[3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide

N-[3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide (PubChem CID 74222187) has the molecular formula C17H15F4N5O3 and a molecular weight of 413.33 g/mol. Its IUPAC name is N-[3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
PubChem CID74222187
Molecular FormulaC17H15F4N5O3
Molecular Weight413.33 g/mol
Exact Mass413.11
IUPAC NameN-[3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
SMILESNC1=N[C@@](c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)(C(F)F)CCO1
InChIInChI=1S/C17H15F4N5O3/c18-8-29-13-7-23-12(6-24-13)14(27)25-9-1-2-11(19)10(5-9)17(15(20)21)3-4-28-16(22)26-17/h1-2,5-7,15H,3-4,8H2,(H2,22,26)(H,25,27)/t17-/m0/s1
InChIKeyZKFVCLZXJDGJKH-KRWDZBQOSA-N
XLogP2.37
TPSA111.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-fluoropyrazine-2-carboxamide
CID 74222189
N-[3-[(8S)-6-amino-8-(fluoromethyl)-2,5-dioxa-7-azaspiro[3.5]non-6-en-8-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
CID 118399674
N-[3-[(4R,6S)-2-amino-4-ethynyl-6-[(1S)-1-fluoroethyl]-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
CID 144942835
N-[3-[(2S,5S)-6-amino-5-cyano-2-(difluoromethyl)-5-methyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 126733924
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 66666032
N-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide;hydrochloride
CID 140600732
N-[3-[(4S,4aR,7aR)-2-amino-6,6-difluoro-4-(fluoromethyl)-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
CID 71516975
N-[3-[(4R,5R,6S)-2-amino-6-(fluoromethyl)-5-methoxy-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
CID 126693399
2-[3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone
CID 162097486
N-[3-[(4S,6S)-2-amino-4-(difluoromethyl)-6-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 118399717
N-[3-(2-amino-4a-methyl-5,7-dihydro-4H-furo[3,4-d][1,3]oxazin-7a-yl)-4-fluorophenyl]-5-ethoxypyrazine-2-carboxamide
CID 123520039
N-[3-[2-amino-5-ethyl-4-(fluoromethyl)-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
CID 166685721

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide?
The IUPAC name of N-[3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide (CID 74222187) is N-[3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide?
The canonical SMILES for N-[3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide is NC1=N[C@@](c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)(C(F)F)CCO1.
What is the InChIKey of N-[3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide?
The InChIKey is ZKFVCLZXJDGJKH-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H15F4N5O3/c18-8-29-13-7-23-12(6-24-13)14(27)25-9-1-2-11(19)10(5-9)17(15(20)21)3-4-28-16(22)26-17/h1-2,5-7,15H,3-4,8H2,(H2,22,26)(H,25,27)/t17-/m0/s1.
What are the key properties of N-[3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide?
N-[3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide has a molecular weight of 413.33 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide is sourced from PubChem (CID 74222187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).