N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]phenyl]-5-methoxypyrazine-2-carboxamide

C18H17F2N5O3 — CID 90413125

IUPACN-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]phenyl]-5-methoxypyrazine-2-carboxamide
SMILESCOc1cnc(C(=O)Nc2cccc([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)cn1
InChIInChI=1S/C18H17F2N5O3/c1-27-14-8-22-12(7-23-14)15(26)24-10-4-2-3-9(5-10)18(16(19)20)11-6-13(11)28-17(21)25-18/h2-5,7-8,11,13,16H,6H2,1H3,(H2,21,25)(H,24,26)/t11-,13+,18+/m0/s1
InChIKeyJUVXORVLWREKSW-WHWRDJHUSA-N
MW389.36 g/mol
LogP1.93
Rot. Bonds5

About N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]phenyl]-5-methoxypyrazine-2-carboxamide

N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]phenyl]-5-methoxypyrazine-2-carboxamide (PubChem CID 90413125) has the molecular formula C18H17F2N5O3 and a molecular weight of 389.36 g/mol. Its IUPAC name is N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]phenyl]-5-methoxypyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]phenyl]-5-methoxypyrazine-2-carboxamide
PubChem CID90413125
Molecular FormulaC18H17F2N5O3
Molecular Weight389.36 g/mol
Exact Mass389.13
IUPAC NameN-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]phenyl]-5-methoxypyrazine-2-carboxamide
SMILESCOc1cnc(C(=O)Nc2cccc([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)cn1
InChIInChI=1S/C18H17F2N5O3/c1-27-14-8-22-12(7-23-14)15(26)24-10-4-2-3-9(5-10)18(16(19)20)11-6-13(11)28-17(21)25-18/h2-5,7-8,11,13,16H,6H2,1H3,(H2,21,25)(H,24,26)/t11-,13+,18+/m0/s1
InChIKeyJUVXORVLWREKSW-WHWRDJHUSA-N
XLogP1.93
TPSA111.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]phenyl]-5-methoxypyrazine-2-carboxamide with MolForge

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Related Compounds

N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-but-3-yn-2-yloxypyrazine-2-carboxamide
CID 90412962
N-[3-[(4S,4aS,7R,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-chlorophenyl]-5-methoxypyrazine-2-carboxamide
CID 166685708
2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]phenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 157496196
N-[3-(3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl)phenyl]-5-methoxypyrazine-2-carboxamide
CID 123562982
N-[3-[2-amino-4-(fluoromethyl)-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 166685719
N-[3-[(6S)-3-benzamido-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 126755150
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-[(1R,5S)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide
CID 126755115
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 71667594
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-3-propan-2-ylpyridine-2-carboxamide
CID 118359397
N-[3-[5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-methylpyrazine-2-carboxamide;hydrochloride
CID 140595606
N-[3-[(1R,5S)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 126755466

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]phenyl]-5-methoxypyrazine-2-carboxamide?
The IUPAC name of N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]phenyl]-5-methoxypyrazine-2-carboxamide (CID 90413125) is N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]phenyl]-5-methoxypyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]phenyl]-5-methoxypyrazine-2-carboxamide?
The canonical SMILES for N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]phenyl]-5-methoxypyrazine-2-carboxamide is COc1cnc(C(=O)Nc2cccc([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)cn1.
What is the InChIKey of N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]phenyl]-5-methoxypyrazine-2-carboxamide?
The InChIKey is JUVXORVLWREKSW-WHWRDJHUSA-N. The full InChI is InChI=1S/C18H17F2N5O3/c1-27-14-8-22-12(7-23-14)15(26)24-10-4-2-3-9(5-10)18(16(19)20)11-6-13(11)28-17(21)25-18/h2-5,7-8,11,13,16H,6H2,1H3,(H2,21,25)(H,24,26)/t11-,13+,18+/m0/s1.
What are the key properties of N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]phenyl]-5-methoxypyrazine-2-carboxamide?
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]phenyl]-5-methoxypyrazine-2-carboxamide has a molecular weight of 389.36 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]phenyl]-5-methoxypyrazine-2-carboxamide is sourced from PubChem (CID 90413125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).