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

C25H27FN4O — CID 86272028

IUPACN-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1,3-dihydroisoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-1-carboxamide
SMILESCN1Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)C45CCC(CN4)C5)c(F)c3)cc2C1
InChIInChI=1S/C25H27FN4O/c1-30-14-20-5-3-17(8-21(20)15-30)18-2-4-19(23(26)10-18)9-22(12-27)29-24(31)25-7-6-16(11-25)13-28-25/h2-5,8,10,16,22,28H,6-7,9,11,13-15H2,1H3,(H,29,31)/t16?,22-,25?/m0/s1
InChIKeyOJSFQIDJCLGIBT-DWLSMQEQSA-N
MW418.52 g/mol
LogP3.13
Rot. Bonds5

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

N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1,3-dihydroisoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 86272028) has the molecular formula C25H27FN4O and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1,3-dihydroisoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1,3-dihydroisoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID86272028
Molecular FormulaC25H27FN4O
Molecular Weight418.52 g/mol
Exact Mass418.22
IUPAC NameN-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1,3-dihydroisoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-1-carboxamide
SMILESCN1Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)C45CCC(CN4)C5)c(F)c3)cc2C1
InChIInChI=1S/C25H27FN4O/c1-30-14-20-5-3-17(8-21(20)15-30)18-2-4-19(23(26)10-18)9-22(12-27)29-24(31)25-7-6-16(11-25)13-28-25/h2-5,8,10,16,22,28H,6-7,9,11,13-15H2,1H3,(H,29,31)/t16?,22-,25?/m0/s1
InChIKeyOJSFQIDJCLGIBT-DWLSMQEQSA-N
XLogP3.13
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1,3-dihydroisoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1,3-dihydroisoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1,3-dihydroisoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-1-carboxamide (CID 86272028) is N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1,3-dihydroisoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1,3-dihydroisoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1,3-dihydroisoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-1-carboxamide is CN1Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)C45CCC(CN4)C5)c(F)c3)cc2C1.
What is the InChIKey of N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1,3-dihydroisoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is OJSFQIDJCLGIBT-DWLSMQEQSA-N. The full InChI is InChI=1S/C25H27FN4O/c1-30-14-20-5-3-17(8-21(20)15-30)18-2-4-19(23(26)10-18)9-22(12-27)29-24(31)25-7-6-16(11-25)13-28-25/h2-5,8,10,16,22,28H,6-7,9,11,13-15H2,1H3,(H,29,31)/t16?,22-,25?/m0/s1.
What are the key properties of N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1,3-dihydroisoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-1-carboxamide?
N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1,3-dihydroisoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1,3-dihydroisoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 86272028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).