N-benzyl-N-[[(5S)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]ethanamine

C27H27FN4 — CID 10180858

IUPACN-benzyl-N-[[(5S)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]ethanamine
SMILESCCN(Cc1ccccc1)C[C@@H]1CCc2nc(-c3ccc(F)cc3)c(-c3ccncc3)n21
InChIInChI=1S/C27H27FN4/c1-2-31(18-20-6-4-3-5-7-20)19-24-12-13-25-30-26(21-8-10-23(28)11-9-21)27(32(24)25)22-14-16-29-17-15-22/h3-11,14-17,24H,2,12-13,18-19H2,1H3/t24-/m0/s1
InChIKeySHKMRZPFQRWRMH-DEOSSOPVSA-N
MW426.54 g/mol
LogP5.76
Rot. Bonds7

About N-benzyl-N-[[(5S)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]ethanamine

N-benzyl-N-[[(5S)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]ethanamine (PubChem CID 10180858) has the molecular formula C27H27FN4 and a molecular weight of 426.54 g/mol. Its IUPAC name is N-benzyl-N-[[(5S)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-benzyl-N-[[(5S)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]ethanamine
PubChem CID10180858
Molecular FormulaC27H27FN4
Molecular Weight426.54 g/mol
Exact Mass426.22
IUPAC NameN-benzyl-N-[[(5S)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]ethanamine
SMILESCCN(Cc1ccccc1)C[C@@H]1CCc2nc(-c3ccc(F)cc3)c(-c3ccncc3)n21
InChIInChI=1S/C27H27FN4/c1-2-31(18-20-6-4-3-5-7-20)19-24-12-13-25-30-26(21-8-10-23(28)11-9-21)27(32(24)25)22-14-16-29-17-15-22/h3-11,14-17,24H,2,12-13,18-19H2,1H3/t24-/m0/s1
InChIKeySHKMRZPFQRWRMH-DEOSSOPVSA-N
XLogP5.76
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-benzyl-N-[[(5S)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[(5S)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]ethanamine?
The IUPAC name of N-benzyl-N-[[(5S)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]ethanamine (CID 10180858) is N-benzyl-N-[[(5S)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-benzyl-N-[[(5S)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-benzyl-N-[[(5S)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]ethanamine is CCN(Cc1ccccc1)C[C@@H]1CCc2nc(-c3ccc(F)cc3)c(-c3ccncc3)n21.
What is the InChIKey of N-benzyl-N-[[(5S)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]ethanamine?
The InChIKey is SHKMRZPFQRWRMH-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27FN4/c1-2-31(18-20-6-4-3-5-7-20)19-24-12-13-25-30-26(21-8-10-23(28)11-9-21)27(32(24)25)22-14-16-29-17-15-22/h3-11,14-17,24H,2,12-13,18-19H2,1H3/t24-/m0/s1.
What are the key properties of N-benzyl-N-[[(5S)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]ethanamine?
N-benzyl-N-[[(5S)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]ethanamine has a molecular weight of 426.54 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[(5S)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 10180858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).