4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-(2,2-dimethylcyclopropyl)-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide

C32H38F2N4O3 — CID 166807668

About 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-(2,2-dimethylcyclopropyl)-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide

4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-(2,2-dimethylcyclopropyl)-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide (PubChem CID 166807668) has the molecular formula C32H38F2N4O3 and a molecular weight of 564.68 g/mol. Its IUPAC name is 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-(2,2-dimethylcyclopropyl)-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide.

Molecular Properties

• Compound Name: 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-(2,2-dimethylcyclopropyl)-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide
• PubChem CID: 166807668
• Molecular Formula: C32H38F2N4O3
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.29
• IUPAC Name: 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-(2,2-dimethylcyclopropyl)-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide
• SMILES: COc1cc(C(=O)NCC(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C2CC2(C)C)cc(/C=C(/C)N)c1N
• InChI: InChI=1S/C32H38F2N4O3/c1-17(35)11-19-12-20(13-26(41-6)28(19)36)30(39)37-16-22(24-15-31(24,2)3)25-14-23(32(4,5)40)27(34)29(38-25)18-7-9-21(33)10-8-18/h7-14,22,24,40H,15-16,35-36H2,1-6H3,(H,37,39)/b17-11-
• InChIKey: VVTJDJBMKNRGOX-BOPFTXTBSA-N
• XLogP: 5.72
• TPSA: 123.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-(2,2-dimethylcyclopropyl)-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide?

The IUPAC name of 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-(2,2-dimethylcyclopropyl)-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide (CID 166807668) is 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-(2,2-dimethylcyclopropyl)-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide.

What is the SMILES notation for 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-(2,2-dimethylcyclopropyl)-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide?

The canonical SMILES for 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-(2,2-dimethylcyclopropyl)-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide is COc1cc(C(=O)NCC(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C2CC2(C)C)cc(/C=C(/C)N)c1N.

What is the InChIKey of 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-(2,2-dimethylcyclopropyl)-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide?

The InChIKey is VVTJDJBMKNRGOX-BOPFTXTBSA-N. The full InChI is InChI=1S/C32H38F2N4O3/c1-17(35)11-19-12-20(13-26(41-6)28(19)36)30(39)37-16-22(24-15-31(24,2)3)25-14-23(32(4,5)40)27(34)29(38-25)18-7-9-21(33)10-8-18/h7-14,22,24,40H,15-16,35-36H2,1-6H3,(H,37,39)/b17-11-.

What are the key properties of 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-(2,2-dimethylcyclopropyl)-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide?

4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-(2,2-dimethylcyclopropyl)-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide has a molecular weight of 564.68 g/mol, XLogP of 5.72, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-(2,2-dimethylcyclopropyl)-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide is sourced from PubChem (CID 166807668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).