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

C23H32FN5O — CID 155276301

IUPACN-[(1S)-1-cyano-2-[2-fluoro-4-(2,4,5-trimethylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC1CN(c2ccc(C[C@@H](C#N)NC(=O)C3NC4CCC3C4)c(F)c2)C(C)CN1C
InChIInChI=1S/C23H32FN5O/c1-14-13-29(15(2)12-28(14)3)20-7-5-16(21(24)10-20)8-19(11-25)27-23(30)22-17-4-6-18(9-17)26-22/h5,7,10,14-15,17-19,22,26H,4,6,8-9,12-13H2,1-3H3,(H,27,30)/t14?,15?,17?,18?,19-,22?/m0/s1
InChIKeyHJMOTVPNQZUZFS-VECSYPARSA-N
MW413.54 g/mol
LogP2.05
Rot. Bonds5

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

N-[(1S)-1-cyano-2-[2-fluoro-4-(2,4,5-trimethylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 155276301) has the molecular formula C23H32FN5O and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-[2-fluoro-4-(2,4,5-trimethylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-2-[2-fluoro-4-(2,4,5-trimethylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID155276301
Molecular FormulaC23H32FN5O
Molecular Weight413.54 g/mol
Exact Mass413.26
IUPAC NameN-[(1S)-1-cyano-2-[2-fluoro-4-(2,4,5-trimethylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC1CN(c2ccc(C[C@@H](C#N)NC(=O)C3NC4CCC3C4)c(F)c2)C(C)CN1C
InChIInChI=1S/C23H32FN5O/c1-14-13-29(15(2)12-28(14)3)20-7-5-16(21(24)10-20)8-19(11-25)27-23(30)22-17-4-6-18(9-17)26-22/h5,7,10,14-15,17-19,22,26H,4,6,8-9,12-13H2,1-3H3,(H,27,30)/t14?,15?,17?,18?,19-,22?/m0/s1
InChIKeyHJMOTVPNQZUZFS-VECSYPARSA-N
XLogP2.05
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2-[2-fluoro-4-(2,4,5-trimethylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of N-[(1S)-1-cyano-2-[2-fluoro-4-(2,4,5-trimethylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 155276301) is N-[(1S)-1-cyano-2-[2-fluoro-4-(2,4,5-trimethylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyano-2-[2-fluoro-4-(2,4,5-trimethylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for N-[(1S)-1-cyano-2-[2-fluoro-4-(2,4,5-trimethylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC1CN(c2ccc(C[C@@H](C#N)NC(=O)C3NC4CCC3C4)c(F)c2)C(C)CN1C.
What is the InChIKey of N-[(1S)-1-cyano-2-[2-fluoro-4-(2,4,5-trimethylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is HJMOTVPNQZUZFS-VECSYPARSA-N. The full InChI is InChI=1S/C23H32FN5O/c1-14-13-29(15(2)12-28(14)3)20-7-5-16(21(24)10-20)8-19(11-25)27-23(30)22-17-4-6-18(9-17)26-22/h5,7,10,14-15,17-19,22,26H,4,6,8-9,12-13H2,1-3H3,(H,27,30)/t14?,15?,17?,18?,19-,22?/m0/s1.
What are the key properties of N-[(1S)-1-cyano-2-[2-fluoro-4-(2,4,5-trimethylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
N-[(1S)-1-cyano-2-[2-fluoro-4-(2,4,5-trimethylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 413.54 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-2-[2-fluoro-4-(2,4,5-trimethylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 155276301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).