N-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-chloro-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide

C19H15ClF5N5O3 — CID 90412200

IUPACN-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-chloro-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
SMILESNC1=N[C@](CF)(c2cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)cc(Cl)c2F)[C@H]2C[C@H]2O1
InChIInChI=1S/C19H15ClF5N5O3/c20-11-2-8(29-16(31)12-4-28-14(5-27-12)32-7-19(23,24)25)1-10(15(11)22)18(6-21)9-3-13(9)33-17(26)30-18/h1-2,4-5,9,13H,3,6-7H2,(H2,26,30)(H,29,31)/t9-,13+,18-/m0/s1
InChIKeyULUPDFZWAIOSAT-ZWRLQWNWSA-N
MW491.80 g/mol
LogP3.36
Rot. Bonds6

About N-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-chloro-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide

N-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-chloro-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide (PubChem CID 90412200) has the molecular formula C19H15ClF5N5O3 and a molecular weight of 491.80 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]-5-chloro-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-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]-5-chloro-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
PubChem CID90412200
Molecular FormulaC19H15ClF5N5O3
Molecular Weight491.80 g/mol
Exact Mass491.08
IUPAC NameN-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-chloro-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
SMILESNC1=N[C@](CF)(c2cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)cc(Cl)c2F)[C@H]2C[C@H]2O1
InChIInChI=1S/C19H15ClF5N5O3/c20-11-2-8(29-16(31)12-4-28-14(5-27-12)32-7-19(23,24)25)1-10(15(11)22)18(6-21)9-3-13(9)33-17(26)30-18/h1-2,4-5,9,13H,3,6-7H2,(H2,26,30)(H,29,31)/t9-,13+,18-/m0/s1
InChIKeyULUPDFZWAIOSAT-ZWRLQWNWSA-N
XLogP3.36
TPSA111.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.80
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-chloro-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-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]-5-chloro-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-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]-5-chloro-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide (CID 90412200) is N-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-chloro-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-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]-5-chloro-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-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]-5-chloro-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide is NC1=N[C@](CF)(c2cc(NC(=O)c3cnc(OCC(F)(F)F)cn3)cc(Cl)c2F)[C@H]2C[C@H]2O1.
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]-5-chloro-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?
The InChIKey is ULUPDFZWAIOSAT-ZWRLQWNWSA-N. The full InChI is InChI=1S/C19H15ClF5N5O3/c20-11-2-8(29-16(31)12-4-28-14(5-27-12)32-7-19(23,24)25)1-10(15(11)22)18(6-21)9-3-13(9)33-17(26)30-18/h1-2,4-5,9,13H,3,6-7H2,(H2,26,30)(H,29,31)/t9-,13+,18-/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]-5-chloro-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?
N-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-chloro-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide has a molecular weight of 491.80 g/mol, XLogP of 3.36, 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]-5-chloro-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide is sourced from PubChem (CID 90412200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).