2,5-difluoro-4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile

C21H21F2N3O2 — CID 147883066

IUPAC2,5-difluoro-4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
SMILESCc1cc(C(=O)CN2C3CCC2[C@@H](O)C3)c(C)n1-c1cc(F)c(C#N)cc1F
InChIInChI=1S/C21H21F2N3O2/c1-11-5-15(21(28)10-25-14-3-4-18(25)20(27)7-14)12(2)26(11)19-8-16(22)13(9-24)6-17(19)23/h5-6,8,14,18,20,27H,3-4,7,10H2,1-2H3/t14?,18?,20-/m0/s1
InChIKeyIAUSPTXURJBJOE-OQRDJCCKSA-N
MW385.41 g/mol
LogP3.02
Rot. Bonds4

About 2,5-difluoro-4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile

2,5-difluoro-4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile (PubChem CID 147883066) has the molecular formula C21H21F2N3O2 and a molecular weight of 385.41 g/mol. Its IUPAC name is 2,5-difluoro-4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name2,5-difluoro-4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
PubChem CID147883066
Molecular FormulaC21H21F2N3O2
Molecular Weight385.41 g/mol
Exact Mass385.16
IUPAC Name2,5-difluoro-4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
SMILESCc1cc(C(=O)CN2C3CCC2[C@@H](O)C3)c(C)n1-c1cc(F)c(C#N)cc1F
InChIInChI=1S/C21H21F2N3O2/c1-11-5-15(21(28)10-25-14-3-4-18(25)20(27)7-14)12(2)26(11)19-8-16(22)13(9-24)6-17(19)23/h5-6,8,14,18,20,27H,3-4,7,10H2,1-2H3/t14?,18?,20-/m0/s1
InChIKeyIAUSPTXURJBJOE-OQRDJCCKSA-N
XLogP3.02
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile?
The IUPAC name of 2,5-difluoro-4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile (CID 147883066) is 2,5-difluoro-4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile.
What is the SMILES notation for 2,5-difluoro-4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile?
The canonical SMILES for 2,5-difluoro-4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile is Cc1cc(C(=O)CN2C3CCC2[C@@H](O)C3)c(C)n1-c1cc(F)c(C#N)cc1F.
What is the InChIKey of 2,5-difluoro-4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile?
The InChIKey is IAUSPTXURJBJOE-OQRDJCCKSA-N. The full InChI is InChI=1S/C21H21F2N3O2/c1-11-5-15(21(28)10-25-14-3-4-18(25)20(27)7-14)12(2)26(11)19-8-16(22)13(9-24)6-17(19)23/h5-6,8,14,18,20,27H,3-4,7,10H2,1-2H3/t14?,18?,20-/m0/s1.
What are the key properties of 2,5-difluoro-4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile?
2,5-difluoro-4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile has a molecular weight of 385.41 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-[3-[2-[(2S)-2-hydroxy-7-azabicyclo[2.2.1]heptan-7-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile is sourced from PubChem (CID 147883066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).