ethane;N-ethyl-N-[[(5S)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]-4-methoxy-2-methylaniline;methanamine

C31H40FN5O — CID 142175716

About ethane;N-ethyl-N-[[(5S)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]-4-methoxy-2-methylaniline;methanamine

ethane;N-ethyl-N-[[(5S)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]-4-methoxy-2-methylaniline;methanamine (PubChem CID 142175716) has the molecular formula C31H40FN5O and a molecular weight of 517.69 g/mol. Its IUPAC name is ethane;N-ethyl-N-[[(5S)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]-4-methoxy-2-methylaniline;methanamine.

Molecular Properties

• Compound Name: ethane;N-ethyl-N-[[(5S)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]-4-methoxy-2-methylaniline;methanamine
• PubChem CID: 142175716
• Molecular Formula: C31H40FN5O
• Molecular Weight: 517.69 g/mol
• Exact Mass: 517.32
• IUPAC Name: ethane;N-ethyl-N-[[(5S)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]-4-methoxy-2-methylaniline;methanamine
• SMILES: CC.CCN(C[C@@H]1CCc2nc(-c3ccc(F)cc3)c(-c3ccncc3)n21)c1ccc(OC)cc1C.CN
• InChI: InChI=1S/C28H29FN4O.C2H6.CH5N/c1-4-32(25-11-10-24(34-3)17-19(25)2)18-23-9-12-26-31-27(20-5-7-22(29)8-6-20)28(33(23)26)21-13-15-30-16-14-21;2*1-2/h5-8,10-11,13-17,23H,4,9,12,18H2,1-3H3;1-2H3;2H2,1H3/t23-;;/m0../s1
• InChIKey: OCIJRMHERPFPSL-IFUPQEAVSA-N
• XLogP: 6.68
• TPSA: 69.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.69
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;N-ethyl-N-[[(5S)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]-4-methoxy-2-methylaniline;methanamine?

The IUPAC name of ethane;N-ethyl-N-[[(5S)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]-4-methoxy-2-methylaniline;methanamine (CID 142175716) is ethane;N-ethyl-N-[[(5S)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]-4-methoxy-2-methylaniline;methanamine.

What is the SMILES notation for ethane;N-ethyl-N-[[(5S)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]-4-methoxy-2-methylaniline;methanamine?

The canonical SMILES for ethane;N-ethyl-N-[[(5S)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]-4-methoxy-2-methylaniline;methanamine is CC.CCN(C[C@@H]1CCc2nc(-c3ccc(F)cc3)c(-c3ccncc3)n21)c1ccc(OC)cc1C.CN.

What is the InChIKey of ethane;N-ethyl-N-[[(5S)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]-4-methoxy-2-methylaniline;methanamine?

The InChIKey is OCIJRMHERPFPSL-IFUPQEAVSA-N. The full InChI is InChI=1S/C28H29FN4O.C2H6.CH5N/c1-4-32(25-11-10-24(34-3)17-19(25)2)18-23-9-12-26-31-27(20-5-7-22(29)8-6-20)28(33(23)26)21-13-15-30-16-14-21;2*1-2/h5-8,10-11,13-17,23H,4,9,12,18H2,1-3H3;1-2H3;2H2,1H3/t23-;;/m0../s1.

What are the key properties of ethane;N-ethyl-N-[[(5S)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]-4-methoxy-2-methylaniline;methanamine?

ethane;N-ethyl-N-[[(5S)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]-4-methoxy-2-methylaniline;methanamine has a molecular weight of 517.69 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-ethyl-N-[[(5S)-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]-4-methoxy-2-methylaniline;methanamine is sourced from PubChem (CID 142175716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).