4-[2-[6-[(E)-1-chloroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]ethyl]-4-fluoro-N,N-dimethylcyclohexane-1-carboxamide

C21H29ClFN3O — CID 142610963

IUPAC4-[2-[6-[(E)-1-chloroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]ethyl]-4-fluoro-N,N-dimethylcyclohexane-1-carboxamide
SMILESC/C=C(/Cl)C1=C(C)c2cncn2C1CCC1(F)CCC(C(=O)N(C)C)CC1
InChIInChI=1S/C21H29ClFN3O/c1-5-16(22)19-14(2)18-12-24-13-26(18)17(19)8-11-21(23)9-6-15(7-10-21)20(27)25(3)4/h5,12-13,15,17H,6-11H2,1-4H3/b16-5+
InChIKeyIBGIKXNSXTVKMK-FZSIALSZSA-N
MW393.93 g/mol
LogP5.12
Rot. Bonds5

About 4-[2-[6-[(E)-1-chloroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]ethyl]-4-fluoro-N,N-dimethylcyclohexane-1-carboxamide

4-[2-[6-[(E)-1-chloroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]ethyl]-4-fluoro-N,N-dimethylcyclohexane-1-carboxamide (PubChem CID 142610963) has the molecular formula C21H29ClFN3O and a molecular weight of 393.93 g/mol. Its IUPAC name is 4-[2-[6-[(E)-1-chloroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]ethyl]-4-fluoro-N,N-dimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[2-[6-[(E)-1-chloroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]ethyl]-4-fluoro-N,N-dimethylcyclohexane-1-carboxamide
PubChem CID142610963
Molecular FormulaC21H29ClFN3O
Molecular Weight393.93 g/mol
Exact Mass393.20
IUPAC Name4-[2-[6-[(E)-1-chloroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]ethyl]-4-fluoro-N,N-dimethylcyclohexane-1-carboxamide
SMILESC/C=C(/Cl)C1=C(C)c2cncn2C1CCC1(F)CCC(C(=O)N(C)C)CC1
InChIInChI=1S/C21H29ClFN3O/c1-5-16(22)19-14(2)18-12-24-13-26(18)17(19)8-11-21(23)9-6-15(7-10-21)20(27)25(3)4/h5,12-13,15,17H,6-11H2,1-4H3/b16-5+
InChIKeyIBGIKXNSXTVKMK-FZSIALSZSA-N
XLogP5.12
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.93
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[2-[6-[(E)-1-chloroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]ethyl]-4-fluoro-N,N-dimethylcyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[(E)-1-chloroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]ethyl]-4-fluoro-N,N-dimethylcyclohexane-1-carboxamide?
The IUPAC name of 4-[2-[6-[(E)-1-chloroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]ethyl]-4-fluoro-N,N-dimethylcyclohexane-1-carboxamide (CID 142610963) is 4-[2-[6-[(E)-1-chloroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]ethyl]-4-fluoro-N,N-dimethylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[2-[6-[(E)-1-chloroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]ethyl]-4-fluoro-N,N-dimethylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[2-[6-[(E)-1-chloroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]ethyl]-4-fluoro-N,N-dimethylcyclohexane-1-carboxamide is C/C=C(/Cl)C1=C(C)c2cncn2C1CCC1(F)CCC(C(=O)N(C)C)CC1.
What is the InChIKey of 4-[2-[6-[(E)-1-chloroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]ethyl]-4-fluoro-N,N-dimethylcyclohexane-1-carboxamide?
The InChIKey is IBGIKXNSXTVKMK-FZSIALSZSA-N. The full InChI is InChI=1S/C21H29ClFN3O/c1-5-16(22)19-14(2)18-12-24-13-26(18)17(19)8-11-21(23)9-6-15(7-10-21)20(27)25(3)4/h5,12-13,15,17H,6-11H2,1-4H3/b16-5+.
What are the key properties of 4-[2-[6-[(E)-1-chloroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]ethyl]-4-fluoro-N,N-dimethylcyclohexane-1-carboxamide?
4-[2-[6-[(E)-1-chloroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]ethyl]-4-fluoro-N,N-dimethylcyclohexane-1-carboxamide has a molecular weight of 393.93 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-[(E)-1-chloroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]ethyl]-4-fluoro-N,N-dimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 142610963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).