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

C21H19FN4O2 — CID 90430754

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyanofuran-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)o1
InChIInChI=1S/C21H19FN4O2/c22-18-9-13(19-6-5-17(11-24)28-19)2-1-12(18)7-16(10-23)26-21(27)20-14-3-4-15(8-14)25-20/h1-2,5-6,9,14-16,20,25H,3-4,7-8H2,(H,26,27)/t14-,15+,16-,20-/m0/s1
InChIKeyMKOXMDMJBGUVAL-QOIOWGMHSA-N
MW378.41 g/mol
LogP2.65
Rot. Bonds5

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

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyanofuran-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430754) has the molecular formula C21H19FN4O2 and a molecular weight of 378.41 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyanofuran-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyanofuran-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430754
Molecular FormulaC21H19FN4O2
Molecular Weight378.41 g/mol
Exact Mass378.15
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyanofuran-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)o1
InChIInChI=1S/C21H19FN4O2/c22-18-9-13(19-6-5-17(11-24)28-19)2-1-12(18)7-16(10-23)26-21(27)20-14-3-4-15(8-14)25-20/h1-2,5-6,9,14-16,20,25H,3-4,7-8H2,(H,26,27)/t14-,15+,16-,20-/m0/s1
InChIKeyMKOXMDMJBGUVAL-QOIOWGMHSA-N
XLogP2.65
TPSA101.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyanofuran-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyanofuran-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430754) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyanofuran-2-yl)-2-fluorophenyl]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-cyanofuran-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyanofuran-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)o1.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyanofuran-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is MKOXMDMJBGUVAL-QOIOWGMHSA-N. The full InChI is InChI=1S/C21H19FN4O2/c22-18-9-13(19-6-5-17(11-24)28-19)2-1-12(18)7-16(10-23)26-21(27)20-14-3-4-15(8-14)25-20/h1-2,5-6,9,14-16,20,25H,3-4,7-8H2,(H,26,27)/t14-,15+,16-,20-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyanofuran-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyanofuran-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 378.41 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(5-cyanofuran-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).