4-[3-fluoro-2,5-dimethyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile

C22H24FN3O — CID 153386474

IUPAC4-[3-fluoro-2,5-dimethyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile
SMILESCc1c(F)c(C(=O)CN2C3CCC2[C@@H](C)C3)c(C)n1-c1ccc(C#N)cc1
InChIInChI=1S/C22H24FN3O/c1-13-10-18-8-9-19(13)25(18)12-20(27)21-14(2)26(15(3)22(21)23)17-6-4-16(11-24)5-7-17/h4-7,13,18-19H,8-10,12H2,1-3H3/t13-,18?,19?/m0/s1
InChIKeyRUGFCFQJOZFXJD-MDAWKPQNSA-N
MW365.45 g/mol
LogP4.16
Rot. Bonds4

About 4-[3-fluoro-2,5-dimethyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile

4-[3-fluoro-2,5-dimethyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile (PubChem CID 153386474) has the molecular formula C22H24FN3O and a molecular weight of 365.45 g/mol. Its IUPAC name is 4-[3-fluoro-2,5-dimethyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-fluoro-2,5-dimethyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile
PubChem CID153386474
Molecular FormulaC22H24FN3O
Molecular Weight365.45 g/mol
Exact Mass365.19
IUPAC Name4-[3-fluoro-2,5-dimethyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile
SMILESCc1c(F)c(C(=O)CN2C3CCC2[C@@H](C)C3)c(C)n1-c1ccc(C#N)cc1
InChIInChI=1S/C22H24FN3O/c1-13-10-18-8-9-19(13)25(18)12-20(27)21-14(2)26(15(3)22(21)23)17-6-4-16(11-24)5-7-17/h4-7,13,18-19H,8-10,12H2,1-3H3/t13-,18?,19?/m0/s1
InChIKeyRUGFCFQJOZFXJD-MDAWKPQNSA-N
XLogP4.16
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-2,5-dimethyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-fluoro-2,5-dimethyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile (CID 153386474) is 4-[3-fluoro-2,5-dimethyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-fluoro-2,5-dimethyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-fluoro-2,5-dimethyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile is Cc1c(F)c(C(=O)CN2C3CCC2[C@@H](C)C3)c(C)n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[3-fluoro-2,5-dimethyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile?
The InChIKey is RUGFCFQJOZFXJD-MDAWKPQNSA-N. The full InChI is InChI=1S/C22H24FN3O/c1-13-10-18-8-9-19(13)25(18)12-20(27)21-14(2)26(15(3)22(21)23)17-6-4-16(11-24)5-7-17/h4-7,13,18-19H,8-10,12H2,1-3H3/t13-,18?,19?/m0/s1.
What are the key properties of 4-[3-fluoro-2,5-dimethyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile?
4-[3-fluoro-2,5-dimethyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile has a molecular weight of 365.45 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-2,5-dimethyl-4-[2-[(2S)-2-methyl-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 153386474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).