3-amino-5-(1-bicyclo[1.1.0]butanyl)-N-[2-[2-[[2-[4-[2-fluoro-5-[2-(2-formylphenyl)-2-iminoethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide;methanamine

C37H45FN8O5 — CID 176579179

About 3-amino-5-(1-bicyclo[1.1.0]butanyl)-N-[2-[2-[[2-[4-[2-fluoro-5-[2-(2-formylphenyl)-2-iminoethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide;methanamine

3-amino-5-(1-bicyclo[1.1.0]butanyl)-N-[2-[2-[[2-[4-[2-fluoro-5-[2-(2-formylphenyl)-2-iminoethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide;methanamine (PubChem CID 176579179) has the molecular formula C37H45FN8O5 and a molecular weight of 700.82 g/mol. Its IUPAC name is 3-amino-5-(1-bicyclo[1.1.0]butanyl)-N-[2-[2-[[2-[4-[2-fluoro-5-[2-(2-formylphenyl)-2-iminoethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide;methanamine.

Molecular Properties

• Compound Name: 3-amino-5-(1-bicyclo[1.1.0]butanyl)-N-[2-[2-[[2-[4-[2-fluoro-5-[2-(2-formylphenyl)-2-iminoethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide;methanamine
• PubChem CID: 176579179
• Molecular Formula: C37H45FN8O5
• Molecular Weight: 700.82 g/mol
• Exact Mass: 700.35
• IUPAC Name: 3-amino-5-(1-bicyclo[1.1.0]butanyl)-N-[2-[2-[[2-[4-[2-fluoro-5-[2-(2-formylphenyl)-2-iminoethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide;methanamine
• SMILES: CN.[H]/N=C(/Cc1ccc(F)c(C(=O)N2CCN(C(=O)CNCCOCCNC(=O)c3ncc(C45CC4C5)cc3N)CC2)c1)c1ccccc1C=O
• InChI: InChI=1S/C36H40FN7O5.CH5N/c37-29-6-5-23(16-30(38)27-4-2-1-3-24(27)22-45)15-28(29)35(48)44-11-9-43(10-12-44)32(46)21-40-7-13-49-14-8-41-34(47)33-31(39)17-25(20-42-33)36-18-26(36)19-36;1-2/h1-6,15,17,20,22,26,38,40H,7-14,16,18-19,21,39H2,(H,41,47);2H2,1H3/b38-30-
• InChIKey: NAARZCUNXFGCMJ-FDSISATESA-N
• XLogP: 1.78
• TPSA: 196.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.82
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(1-bicyclo[1.1.0]butanyl)-N-[2-[2-[[2-[4-[2-fluoro-5-[2-(2-formylphenyl)-2-iminoethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide;methanamine?

The IUPAC name of 3-amino-5-(1-bicyclo[1.1.0]butanyl)-N-[2-[2-[[2-[4-[2-fluoro-5-[2-(2-formylphenyl)-2-iminoethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide;methanamine (CID 176579179) is 3-amino-5-(1-bicyclo[1.1.0]butanyl)-N-[2-[2-[[2-[4-[2-fluoro-5-[2-(2-formylphenyl)-2-iminoethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide;methanamine.

What is the SMILES notation for 3-amino-5-(1-bicyclo[1.1.0]butanyl)-N-[2-[2-[[2-[4-[2-fluoro-5-[2-(2-formylphenyl)-2-iminoethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide;methanamine?

The canonical SMILES for 3-amino-5-(1-bicyclo[1.1.0]butanyl)-N-[2-[2-[[2-[4-[2-fluoro-5-[2-(2-formylphenyl)-2-iminoethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide;methanamine is CN.[H]/N=C(/Cc1ccc(F)c(C(=O)N2CCN(C(=O)CNCCOCCNC(=O)c3ncc(C45CC4C5)cc3N)CC2)c1)c1ccccc1C=O.

What is the InChIKey of 3-amino-5-(1-bicyclo[1.1.0]butanyl)-N-[2-[2-[[2-[4-[2-fluoro-5-[2-(2-formylphenyl)-2-iminoethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide;methanamine?

The InChIKey is NAARZCUNXFGCMJ-FDSISATESA-N. The full InChI is InChI=1S/C36H40FN7O5.CH5N/c37-29-6-5-23(16-30(38)27-4-2-1-3-24(27)22-45)15-28(29)35(48)44-11-9-43(10-12-44)32(46)21-40-7-13-49-14-8-41-34(47)33-31(39)17-25(20-42-33)36-18-26(36)19-36;1-2/h1-6,15,17,20,22,26,38,40H,7-14,16,18-19,21,39H2,(H,41,47);2H2,1H3/b38-30-;.

What are the key properties of 3-amino-5-(1-bicyclo[1.1.0]butanyl)-N-[2-[2-[[2-[4-[2-fluoro-5-[2-(2-formylphenyl)-2-iminoethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide;methanamine?

3-amino-5-(1-bicyclo[1.1.0]butanyl)-N-[2-[2-[[2-[4-[2-fluoro-5-[2-(2-formylphenyl)-2-iminoethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide;methanamine has a molecular weight of 700.82 g/mol, XLogP of 1.78, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-(1-bicyclo[1.1.0]butanyl)-N-[2-[2-[[2-[4-[2-fluoro-5-[2-(2-formylphenyl)-2-iminoethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethyl]pyridine-2-carboxamide;methanamine is sourced from PubChem (CID 176579179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).