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

C21H26FN5O2 — CID 90430608

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methyl-2-oxopiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCN1CCN(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)C(=O)C1
InChIInChI=1S/C21H26FN5O2/c1-26-6-7-27(19(28)12-26)17-5-3-13(18(22)10-17)8-16(11-23)25-21(29)20-14-2-4-15(9-14)24-20/h3,5,10,14-16,20,24H,2,4,6-9,12H2,1H3,(H,25,29)/t14-,15+,16-,20-/m0/s1
InChIKeyHXBNPWRCCJXQEN-QOIOWGMHSA-N
MW399.47 g/mol
LogP0.80
Rot. Bonds5

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

(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methyl-2-oxopiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430608) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methyl-2-oxopiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methyl-2-oxopiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430608
Molecular FormulaC21H26FN5O2
Molecular Weight399.47 g/mol
Exact Mass399.21
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methyl-2-oxopiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCN1CCN(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)C(=O)C1
InChIInChI=1S/C21H26FN5O2/c1-26-6-7-27(19(28)12-26)17-5-3-13(18(22)10-17)8-16(11-23)25-21(29)20-14-2-4-15(9-14)24-20/h3,5,10,14-16,20,24H,2,4,6-9,12H2,1H3,(H,25,29)/t14-,15+,16-,20-/m0/s1
InChIKeyHXBNPWRCCJXQEN-QOIOWGMHSA-N
XLogP0.80
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methyl-2-oxopiperazin-1-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-[2-fluoro-4-(4-methyl-2-oxopiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methyl-2-oxopiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430608) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methyl-2-oxopiperazin-1-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-[2-fluoro-4-(4-methyl-2-oxopiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methyl-2-oxopiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CN1CCN(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)C(=O)C1.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methyl-2-oxopiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is HXBNPWRCCJXQEN-QOIOWGMHSA-N. The full InChI is InChI=1S/C21H26FN5O2/c1-26-6-7-27(19(28)12-26)17-5-3-13(18(22)10-17)8-16(11-23)25-21(29)20-14-2-4-15(9-14)24-20/h3,5,10,14-16,20,24H,2,4,6-9,12H2,1H3,(H,25,29)/t14-,15+,16-,20-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methyl-2-oxopiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methyl-2-oxopiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 399.47 g/mol, XLogP of 0.80, 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-[2-fluoro-4-(4-methyl-2-oxopiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).