N-[3-[(5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide

C21H18F3N5O3 — CID 122581894

IUPACN-[3-[(5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide
SMILESCC#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@]3(CF)N=C(N)OC4C[C@H]43)c2)cn1
InChIInChI=1S/C21H18F3N5O3/c1-2-3-4-31-17-9-26-15(8-27-17)19(30)28-11-5-13(18(24)14(23)6-11)21(10-22)12-7-16(12)32-20(25)29-21/h5-6,8-9,12,16H,4,7,10H2,1H3,(H2,25,29)(H,28,30)/t12-,16?,21-/m1/s1
InChIKeyZQFHOZFDCKLZCZ-AEAXMSCBSA-N
MW445.40 g/mol
LogP2.31
Rot. Bonds6

About N-[3-[(5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide

N-[3-[(5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide (PubChem CID 122581894) has the molecular formula C21H18F3N5O3 and a molecular weight of 445.40 g/mol. Its IUPAC name is N-[3-[(5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide
PubChem CID122581894
Molecular FormulaC21H18F3N5O3
Molecular Weight445.40 g/mol
Exact Mass445.14
IUPAC NameN-[3-[(5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide
SMILESCC#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@]3(CF)N=C(N)OC4C[C@H]43)c2)cn1
InChIInChI=1S/C21H18F3N5O3/c1-2-3-4-31-17-9-26-15(8-27-17)19(30)28-11-5-13(18(24)14(23)6-11)21(10-22)12-7-16(12)32-20(25)29-21/h5-6,8-9,12,16H,4,7,10H2,1H3,(H2,25,29)(H,28,30)/t12-,16?,21-/m1/s1
InChIKeyZQFHOZFDCKLZCZ-AEAXMSCBSA-N
XLogP2.31
TPSA111.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[3-[(5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide with MolForge

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Related Compounds

N-[3-[(5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-chloropyridine-2-carboxamide
CID 138106827
2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone
CID 158031979
N-[3-[(1S,5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-fluoro-4-methoxyphenyl]-5-chloropyridine-2-carboxamide
CID 90414897
N-[3-[(1S,5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 90441914
N-[3-[(4S,4aS,7S,8aR)-2-amino-4-(fluoromethyl)-7-methyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
CID 160696094
N-[3-[(4S,4aS,7S,8aR)-2-amino-4,7-bis(fluoromethyl)-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-e][1,3]oxazin-4-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
CID 166685680
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-[(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
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-[(4S,5S,6S)-2-amino-4-(fluoromethyl)-5,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide
CID 118884823
N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide
CID 123477293
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide
CID 90372756

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide?
The IUPAC name of N-[3-[(5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide (CID 122581894) is N-[3-[(5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[(5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide?
The canonical SMILES for N-[3-[(5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide is CC#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@]3(CF)N=C(N)OC4C[C@H]43)c2)cn1.
What is the InChIKey of N-[3-[(5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide?
The InChIKey is ZQFHOZFDCKLZCZ-AEAXMSCBSA-N. The full InChI is InChI=1S/C21H18F3N5O3/c1-2-3-4-31-17-9-26-15(8-27-17)19(30)28-11-5-13(18(24)14(23)6-11)21(10-22)12-7-16(12)32-20(25)29-21/h5-6,8-9,12,16H,4,7,10H2,1H3,(H2,25,29)(H,28,30)/t12-,16?,21-/m1/s1.
What are the key properties of N-[3-[(5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide?
N-[3-[(5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide has a molecular weight of 445.40 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide is sourced from PubChem (CID 122581894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).