N-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide

C21H19ClFN5O3 — CID 90414780

IUPACN-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide
SMILESCC#CCOc1cnc(C(=O)Nc2ccc(Cl)c([C@@]3(CF)N=C(N)O[C@@H]4C[C@@H]43)c2)cn1
InChIInChI=1S/C21H19ClFN5O3/c1-2-3-6-30-18-10-25-16(9-26-18)19(29)27-12-4-5-15(22)13(7-12)21(11-23)14-8-17(14)31-20(24)28-21/h4-5,7,9-10,14,17H,6,8,11H2,1H3,(H2,24,28)(H,27,29)/t14-,17+,21+/m0/s1
InChIKeyIOBHUULPCQQFMD-AVBTWRTFSA-N
MW443.87 g/mol
LogP2.68
Rot. Bonds6

About N-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide

N-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide (PubChem CID 90414780) has the molecular formula C21H19ClFN5O3 and a molecular weight of 443.87 g/mol. Its IUPAC name is N-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide
PubChem CID90414780
Molecular FormulaC21H19ClFN5O3
Molecular Weight443.87 g/mol
Exact Mass443.12
IUPAC NameN-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide
SMILESCC#CCOc1cnc(C(=O)Nc2ccc(Cl)c([C@@]3(CF)N=C(N)O[C@@H]4C[C@@H]43)c2)cn1
InChIInChI=1S/C21H19ClFN5O3/c1-2-3-6-30-18-10-25-16(9-26-18)19(29)27-12-4-5-15(22)13(7-12)21(11-23)14-8-17(14)31-20(24)28-21/h4-5,7,9-10,14,17H,6,8,11H2,1H3,(H2,24,28)(H,27,29)/t14-,17+,21+/m0/s1
InChIKeyIOBHUULPCQQFMD-AVBTWRTFSA-N
XLogP2.68
TPSA111.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.87
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide?
The IUPAC name of N-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide (CID 90414780) is N-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide?
The canonical SMILES for N-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide is CC#CCOc1cnc(C(=O)Nc2ccc(Cl)c([C@@]3(CF)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-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide?
The InChIKey is IOBHUULPCQQFMD-AVBTWRTFSA-N. The full InChI is InChI=1S/C21H19ClFN5O3/c1-2-3-6-30-18-10-25-16(9-26-18)19(29)27-12-4-5-15(22)13(7-12)21(11-23)14-8-17(14)31-20(24)28-21/h4-5,7,9-10,14,17H,6,8,11H2,1H3,(H2,24,28)(H,27,29)/t14-,17+,21+/m0/s1.
What are the key properties of N-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide?
N-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide has a molecular weight of 443.87 g/mol, XLogP of 2.68, 6 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-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide is sourced from PubChem (CID 90414780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).