(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyanopyrazin-2-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C21H20N6O — CID 89472063

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyanopyrazin-2-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#Cc1cnc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)cn1
InChIInChI=1S/C21H20N6O/c22-9-17(27-21(28)20-15-5-6-16(8-15)26-20)7-13-1-3-14(4-2-13)19-12-24-18(10-23)11-25-19/h1-4,11-12,15-17,20,26H,5-8H2,(H,27,28)/t15-,16+,17-,20-/m0/s1
InChIKeyOKOLCJIWKIXIAJ-CLWJZODNSA-N
MW372.43 g/mol
LogP1.71
Rot. Bonds5

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyanopyrazin-2-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyanopyrazin-2-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89472063) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyanopyrazin-2-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyanopyrazin-2-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89472063
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyanopyrazin-2-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#Cc1cnc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)cn1
InChIInChI=1S/C21H20N6O/c22-9-17(27-21(28)20-15-5-6-16(8-15)26-20)7-13-1-3-14(4-2-13)19-12-24-18(10-23)11-25-19/h1-4,11-12,15-17,20,26H,5-8H2,(H,27,28)/t15-,16+,17-,20-/m0/s1
InChIKeyOKOLCJIWKIXIAJ-CLWJZODNSA-N
XLogP1.71
TPSA114.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyanopyrazin-2-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyanopyrazin-2-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyanopyrazin-2-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89472063) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyanopyrazin-2-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyanopyrazin-2-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyanopyrazin-2-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#Cc1cnc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)cn1.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyanopyrazin-2-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is OKOLCJIWKIXIAJ-CLWJZODNSA-N. The full InChI is InChI=1S/C21H20N6O/c22-9-17(27-21(28)20-15-5-6-16(8-15)26-20)7-13-1-3-14(4-2-13)19-12-24-18(10-23)11-25-19/h1-4,11-12,15-17,20,26H,5-8H2,(H,27,28)/t15-,16+,17-,20-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyanopyrazin-2-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyanopyrazin-2-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 372.43 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyanopyrazin-2-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89472063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).