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

C21H28FN5O — CID 90430269

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCN1CCN(c2ccc(F)c(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c2)CC1
InChIInChI=1S/C21H28FN5O/c1-26-6-8-27(9-7-26)18-4-5-19(22)15(12-18)11-17(13-23)25-21(28)20-14-2-3-16(10-14)24-20/h4-5,12,14,16-17,20,24H,2-3,6-11H2,1H3,(H,25,28)/t14-,16+,17-,20-/m0/s1
InChIKeyYHGGOZOSHZJPNN-FORWCCJISA-N
MW385.49 g/mol
LogP1.27
Rot. Bonds5

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

(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430269) has the molecular formula C21H28FN5O and a molecular weight of 385.49 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-5-(4-methylpiperazin-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-5-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430269
Molecular FormulaC21H28FN5O
Molecular Weight385.49 g/mol
Exact Mass385.23
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCN1CCN(c2ccc(F)c(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c2)CC1
InChIInChI=1S/C21H28FN5O/c1-26-6-8-27(9-7-26)18-4-5-19(22)15(12-18)11-17(13-23)25-21(28)20-14-2-3-16(10-14)24-20/h4-5,12,14,16-17,20,24H,2-3,6-11H2,1H3,(H,25,28)/t14-,16+,17-,20-/m0/s1
InChIKeyYHGGOZOSHZJPNN-FORWCCJISA-N
XLogP1.27
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-5-(4-methylpiperazin-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-5-(4-methylpiperazin-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-5-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430269) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-5-(4-methylpiperazin-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-5-(4-methylpiperazin-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-5-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CN1CCN(c2ccc(F)c(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c2)CC1.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is YHGGOZOSHZJPNN-FORWCCJISA-N. The full InChI is InChI=1S/C21H28FN5O/c1-26-6-8-27(9-7-26)18-4-5-19(22)15(12-18)11-17(13-23)25-21(28)20-14-2-3-16(10-14)24-20/h4-5,12,14,16-17,20,24H,2-3,6-11H2,1H3,(H,25,28)/t14-,16+,17-,20-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 385.49 g/mol, XLogP of 1.27, 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-5-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).