[4-fluoro-4-[2-[6-[(E)-1-fluoroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]ethyl]cyclohexyl]-piperidin-1-ylmethanone

C24H33F2N3O — CID 142610972

IUPAC[4-fluoro-4-[2-[6-[(E)-1-fluoroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]ethyl]cyclohexyl]-piperidin-1-ylmethanone
SMILESC/C=C(/F)C1=C(C)c2cncn2C1CCC1(F)CCC(C(=O)N2CCCCC2)CC1
InChIInChI=1S/C24H33F2N3O/c1-3-19(25)22-17(2)21-15-27-16-29(21)20(22)9-12-24(26)10-7-18(8-11-24)23(30)28-13-5-4-6-14-28/h3,15-16,18,20H,4-14H2,1-2H3/b19-3+
InChIKeyOBQPVIOBPWERKL-QBROUFQSSA-N
MW417.54 g/mol
LogP5.78
Rot. Bonds5

About [4-fluoro-4-[2-[6-[(E)-1-fluoroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]ethyl]cyclohexyl]-piperidin-1-ylmethanone

[4-fluoro-4-[2-[6-[(E)-1-fluoroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]ethyl]cyclohexyl]-piperidin-1-ylmethanone (PubChem CID 142610972) has the molecular formula C24H33F2N3O and a molecular weight of 417.54 g/mol. Its IUPAC name is [4-fluoro-4-[2-[6-[(E)-1-fluoroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]ethyl]cyclohexyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-fluoro-4-[2-[6-[(E)-1-fluoroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]ethyl]cyclohexyl]-piperidin-1-ylmethanone
PubChem CID142610972
Molecular FormulaC24H33F2N3O
Molecular Weight417.54 g/mol
Exact Mass417.26
IUPAC Name[4-fluoro-4-[2-[6-[(E)-1-fluoroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]ethyl]cyclohexyl]-piperidin-1-ylmethanone
SMILESC/C=C(/F)C1=C(C)c2cncn2C1CCC1(F)CCC(C(=O)N2CCCCC2)CC1
InChIInChI=1S/C24H33F2N3O/c1-3-19(25)22-17(2)21-15-27-16-29(21)20(22)9-12-24(26)10-7-18(8-11-24)23(30)28-13-5-4-6-14-28/h3,15-16,18,20H,4-14H2,1-2H3/b19-3+
InChIKeyOBQPVIOBPWERKL-QBROUFQSSA-N
XLogP5.78
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.54
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-fluoro-4-[2-[6-[(E)-1-fluoroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]ethyl]cyclohexyl]-piperidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-4-[2-[6-[(E)-1-fluoroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]ethyl]cyclohexyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-fluoro-4-[2-[6-[(E)-1-fluoroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]ethyl]cyclohexyl]-piperidin-1-ylmethanone (CID 142610972) is [4-fluoro-4-[2-[6-[(E)-1-fluoroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]ethyl]cyclohexyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-fluoro-4-[2-[6-[(E)-1-fluoroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]ethyl]cyclohexyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-fluoro-4-[2-[6-[(E)-1-fluoroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]ethyl]cyclohexyl]-piperidin-1-ylmethanone is C/C=C(/F)C1=C(C)c2cncn2C1CCC1(F)CCC(C(=O)N2CCCCC2)CC1.
What is the InChIKey of [4-fluoro-4-[2-[6-[(E)-1-fluoroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]ethyl]cyclohexyl]-piperidin-1-ylmethanone?
The InChIKey is OBQPVIOBPWERKL-QBROUFQSSA-N. The full InChI is InChI=1S/C24H33F2N3O/c1-3-19(25)22-17(2)21-15-27-16-29(21)20(22)9-12-24(26)10-7-18(8-11-24)23(30)28-13-5-4-6-14-28/h3,15-16,18,20H,4-14H2,1-2H3/b19-3+.
What are the key properties of [4-fluoro-4-[2-[6-[(E)-1-fluoroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]ethyl]cyclohexyl]-piperidin-1-ylmethanone?
[4-fluoro-4-[2-[6-[(E)-1-fluoroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]ethyl]cyclohexyl]-piperidin-1-ylmethanone has a molecular weight of 417.54 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-4-[2-[6-[(E)-1-fluoroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]ethyl]cyclohexyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 142610972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).