(1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-piperazin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C20H26FN5O — CID 90430619

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-piperazin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(N2CCNCC2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C20H26FN5O/c21-18-11-17(26-7-5-23-6-8-26)4-2-13(18)9-16(12-22)25-20(27)19-14-1-3-15(10-14)24-19/h2,4,11,14-16,19,23-24H,1,3,5-10H2,(H,25,27)/t14-,15+,16-,19-/m0/s1
InChIKeyIMHSIFFWUGPDKM-RCJHGTSTSA-N
MW371.46 g/mol
LogP0.93
Rot. Bonds5

About (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-piperazin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-piperazin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430619) has the molecular formula C20H26FN5O and a molecular weight of 371.46 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-piperazin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-piperazin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430619
Molecular FormulaC20H26FN5O
Molecular Weight371.46 g/mol
Exact Mass371.21
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-piperazin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(N2CCNCC2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C20H26FN5O/c21-18-11-17(26-7-5-23-6-8-26)4-2-13(18)9-16(12-22)25-20(27)19-14-1-3-15(10-14)24-19/h2,4,11,14-16,19,23-24H,1,3,5-10H2,(H,25,27)/t14-,15+,16-,19-/m0/s1
InChIKeyIMHSIFFWUGPDKM-RCJHGTSTSA-N
XLogP0.93
TPSA80.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 50.93
H-Bond Donors ≤ 53
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-(2-fluoro-4-piperazin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-piperazin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430619) is (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-piperazin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-piperazin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-piperazin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(N2CCNCC2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-piperazin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is IMHSIFFWUGPDKM-RCJHGTSTSA-N. The full InChI is InChI=1S/C20H26FN5O/c21-18-11-17(26-7-5-23-6-8-26)4-2-13(18)9-16(12-22)25-20(27)19-14-1-3-15(10-14)24-19/h2,4,11,14-16,19,23-24H,1,3,5-10H2,(H,25,27)/t14-,15+,16-,19-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-piperazin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-piperazin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 371.46 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 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-(2-fluoro-4-piperazin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).