4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-5-fluorocyclohexa-1,5-diene-1-carbonitrile

C13H12FN3 — CID 89434641

IUPAC4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-5-fluorocyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=CCC([C@@H]2CCc3cncn32)C(F)=C1
InChIInChI=1S/C13H12FN3/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13/h1,5,7-8,11,13H,2-4H2/t11?,13-/m0/s1
InChIKeyLVYQYKXTXUVCDS-YUZLPWPTSA-N
MW229.26 g/mol
LogP2.69
Rot. Bonds1

About 4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-5-fluorocyclohexa-1,5-diene-1-carbonitrile

4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-5-fluorocyclohexa-1,5-diene-1-carbonitrile (PubChem CID 89434641) has the molecular formula C13H12FN3 and a molecular weight of 229.26 g/mol. Its IUPAC name is 4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-5-fluorocyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-5-fluorocyclohexa-1,5-diene-1-carbonitrile
PubChem CID89434641
Molecular FormulaC13H12FN3
Molecular Weight229.26 g/mol
Exact Mass229.10
IUPAC Name4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-5-fluorocyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=CCC([C@@H]2CCc3cncn32)C(F)=C1
InChIInChI=1S/C13H12FN3/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13/h1,5,7-8,11,13H,2-4H2/t11?,13-/m0/s1
InChIKeyLVYQYKXTXUVCDS-YUZLPWPTSA-N
XLogP2.69
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)-4-fluorocyclohexa-2,5-diene-1-carbonitrile
CID 66885895
4-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl)-4-fluorocyclohexa-1,5-diene-1-carbonitrile
CID 66885896
5-(4-fluorocyclohexa-1,5-dien-1-yl)-4-(9-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)cyclohexa-1,3-diene-1-carbonitrile
CID 70822341
5-fluoro-4-[(5S)-7-oxo-5,6-dihydropyrrolo[1,2-c]imidazol-5-yl]cyclohexa-1,5-diene-1-carbonitrile
CID 89434640
(2E,3E)-5-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-2-ethylidene-4-fluorohexa-3,5-dienenitrile
CID 130250600
5-(2-cyclohexyl-2-fluoroethyl)-5a,9a-dihydro-5H-imidazo[5,1-a]isoindole
CID 130455684
12-Fluoro-7-(9-fluorononyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-2,4,9,11-tetraene
CID 132218373
9-Fluoro-7-hexan-2-yl-4,6-diazatricyclo[6.5.0.02,6]trideca-1(13),2,4,8,11-pentaene
CID 134292067
6-Fluorospiro[7,8-dihydroimidazo[5,1-a]isoindole-5,1'-cyclobutane]
CID 142340543
6-fluoro-5-(1-methylpiperidin-4-yl)-5a,9a-dihydro-5H-imidazo[5,1-a]isoindole
CID 163851171
1-Ethyl-5-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]imidazole
CID 175970345
5-(2-cyclohexyl-2,2-difluoroethyl)-6-fluoro-5a,9a-dihydro-5H-imidazo[5,1-a]isoindole
CID 162574904

Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-5-fluorocyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-5-fluorocyclohexa-1,5-diene-1-carbonitrile (CID 89434641) is 4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-5-fluorocyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-5-fluorocyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-5-fluorocyclohexa-1,5-diene-1-carbonitrile is N#CC1=CCC([C@@H]2CCc3cncn32)C(F)=C1.
What is the InChIKey of 4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-5-fluorocyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is LVYQYKXTXUVCDS-YUZLPWPTSA-N. The full InChI is InChI=1S/C13H12FN3/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13/h1,5,7-8,11,13H,2-4H2/t11?,13-/m0/s1.
What are the key properties of 4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-5-fluorocyclohexa-1,5-diene-1-carbonitrile?
4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-5-fluorocyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 229.26 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-5-fluorocyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 89434641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).