(1S)-N,N-diethyl-1-phenylethanamine;(2S)-2-[5-[4-[3-fluoro-4-[(Z)-2-(methylideneamino)-1-[[(2S)-1-propanoylpyrrolidin-2-yl]methylamino]ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde;methanamine;methyl formate

C46H63FN8O4 — CID 143630121

About (1S)-N,N-diethyl-1-phenylethanamine;(2S)-2-[5-[4-[3-fluoro-4-[(Z)-2-(methylideneamino)-1-[[(2S)-1-propanoylpyrrolidin-2-yl]methylamino]ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde;methanamine;methyl formate

(1S)-N,N-diethyl-1-phenylethanamine;(2S)-2-[5-[4-[3-fluoro-4-[(Z)-2-(methylideneamino)-1-[[(2S)-1-propanoylpyrrolidin-2-yl]methylamino]ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde;methanamine;methyl formate (PubChem CID 143630121) has the molecular formula C46H63FN8O4 and a molecular weight of 811.06 g/mol. Its IUPAC name is (1S)-N,N-diethyl-1-phenylethanamine;(2S)-2-[5-[4-[3-fluoro-4-[(Z)-2-(methylideneamino)-1-[[(2S)-1-propanoylpyrrolidin-2-yl]methylamino]ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde;methanamine;methyl formate.

Molecular Properties

• Compound Name: (1S)-N,N-diethyl-1-phenylethanamine;(2S)-2-[5-[4-[3-fluoro-4-[(Z)-2-(methylideneamino)-1-[[(2S)-1-propanoylpyrrolidin-2-yl]methylamino]ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde;methanamine;methyl formate
• PubChem CID: 143630121
• Molecular Formula: C46H63FN8O4
• Molecular Weight: 811.06 g/mol
• Exact Mass: 810.50
• IUPAC Name: (1S)-N,N-diethyl-1-phenylethanamine;(2S)-2-[5-[4-[3-fluoro-4-[(Z)-2-(methylideneamino)-1-[[(2S)-1-propanoylpyrrolidin-2-yl]methylamino]ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde;methanamine;methyl formate
• SMILES: C=N/C=C(\NC[C@@H]1CCCN1C(=O)CC)c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C=O)[nH]3)cc2)cc1F.CCN(CC)[C@@H](C)c1ccccc1.CN.COC=O
• InChI: InChI=1S/C31H35FN6O2.C12H19N.C2H4O2.CH5N/c1-3-30(40)38-15-4-6-24(38)17-34-28(18-33-2)25-13-12-23(16-26(25)32)21-8-10-22(11-9-21)27-19-35-31(36-27)29-7-5-14-37(29)20-39;1-4-13(5-2)11(3)12-9-7-6-8-10-12;1-4-2-3;1-2/h8-13,16,18-20,24,29,34H,2-7,14-15,17H2,1H3,(H,35,36);6-11H,4-5H2,1-3H3;2H,1H3;2H2,1H3/b28-18-;;;/t24-,29-;11-;;/m00../s1
• InChIKey: IWWFTIIQOQUVFS-KTHHTGFFSA-N
• XLogP: 7.62
• TPSA: 149.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.06
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-N,N-diethyl-1-phenylethanamine;(2S)-2-[5-[4-[3-fluoro-4-[(Z)-2-(methylideneamino)-1-[[(2S)-1-propanoylpyrrolidin-2-yl]methylamino]ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde;methanamine;methyl formate?

The IUPAC name of (1S)-N,N-diethyl-1-phenylethanamine;(2S)-2-[5-[4-[3-fluoro-4-[(Z)-2-(methylideneamino)-1-[[(2S)-1-propanoylpyrrolidin-2-yl]methylamino]ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde;methanamine;methyl formate (CID 143630121) is (1S)-N,N-diethyl-1-phenylethanamine;(2S)-2-[5-[4-[3-fluoro-4-[(Z)-2-(methylideneamino)-1-[[(2S)-1-propanoylpyrrolidin-2-yl]methylamino]ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde;methanamine;methyl formate.

What is the SMILES notation for (1S)-N,N-diethyl-1-phenylethanamine;(2S)-2-[5-[4-[3-fluoro-4-[(Z)-2-(methylideneamino)-1-[[(2S)-1-propanoylpyrrolidin-2-yl]methylamino]ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde;methanamine;methyl formate?

The canonical SMILES for (1S)-N,N-diethyl-1-phenylethanamine;(2S)-2-[5-[4-[3-fluoro-4-[(Z)-2-(methylideneamino)-1-[[(2S)-1-propanoylpyrrolidin-2-yl]methylamino]ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde;methanamine;methyl formate is C=N/C=C(\NC[C@@H]1CCCN1C(=O)CC)c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C=O)[nH]3)cc2)cc1F.CCN(CC)[C@@H](C)c1ccccc1.CN.COC=O.

What is the InChIKey of (1S)-N,N-diethyl-1-phenylethanamine;(2S)-2-[5-[4-[3-fluoro-4-[(Z)-2-(methylideneamino)-1-[[(2S)-1-propanoylpyrrolidin-2-yl]methylamino]ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde;methanamine;methyl formate?

The InChIKey is IWWFTIIQOQUVFS-KTHHTGFFSA-N. The full InChI is InChI=1S/C31H35FN6O2.C12H19N.C2H4O2.CH5N/c1-3-30(40)38-15-4-6-24(38)17-34-28(18-33-2)25-13-12-23(16-26(25)32)21-8-10-22(11-9-21)27-19-35-31(36-27)29-7-5-14-37(29)20-39;1-4-13(5-2)11(3)12-9-7-6-8-10-12;1-4-2-3;1-2/h8-13,16,18-20,24,29,34H,2-7,14-15,17H2,1H3,(H,35,36);6-11H,4-5H2,1-3H3;2H,1H3;2H2,1H3/b28-18-;;;/t24-,29-;11-;;/m00../s1.

What are the key properties of (1S)-N,N-diethyl-1-phenylethanamine;(2S)-2-[5-[4-[3-fluoro-4-[(Z)-2-(methylideneamino)-1-[[(2S)-1-propanoylpyrrolidin-2-yl]methylamino]ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde;methanamine;methyl formate?

(1S)-N,N-diethyl-1-phenylethanamine;(2S)-2-[5-[4-[3-fluoro-4-[(Z)-2-(methylideneamino)-1-[[(2S)-1-propanoylpyrrolidin-2-yl]methylamino]ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde;methanamine;methyl formate has a molecular weight of 811.06 g/mol, XLogP of 7.62, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N,N-diethyl-1-phenylethanamine;(2S)-2-[5-[4-[3-fluoro-4-[(Z)-2-(methylideneamino)-1-[[(2S)-1-propanoylpyrrolidin-2-yl]methylamino]ethenyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbaldehyde;methanamine;methyl formate is sourced from PubChem (CID 143630121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).