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

C30H35FN4O3 — CID 156896019

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

4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide (PubChem CID 156896019) has the molecular formula C30H35FN4O3 and a molecular weight of 518.63 g/mol. Its IUPAC name is 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[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-cyclopropyl-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide
• PubChem CID: 156896019
• Molecular Formula: C30H35FN4O3
• Molecular Weight: 518.63 g/mol
• Exact Mass: 518.27
• IUPAC Name: 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide
• SMILES: COc1cc(C(=O)NCC(c2cc(C(C)(C)O)cc(-c3ccc(F)cc3)n2)C2CC2)cc(/C=C(/C)N)c1N
• InChI: InChI=1S/C30H35FN4O3/c1-17(32)11-20-12-21(13-27(38-4)28(20)33)29(36)34-16-24(18-5-6-18)26-15-22(30(2,3)37)14-25(35-26)19-7-9-23(31)10-8-19/h7-15,18,24,37H,5-6,16,32-33H2,1-4H3,(H,34,36)/b17-11-
• InChIKey: MZEYQNWTSZANNX-BOPFTXTBSA-N
• XLogP: 4.95
• TPSA: 123.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.63
LogP ≤ 5	4.95
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-cyclopropyl-2-[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-cyclopropyl-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide (CID 156896019) is 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[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-cyclopropyl-2-[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-cyclopropyl-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide is COc1cc(C(=O)NCC(c2cc(C(C)(C)O)cc(-c3ccc(F)cc3)n2)C2CC2)cc(/C=C(/C)N)c1N.

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

The InChIKey is MZEYQNWTSZANNX-BOPFTXTBSA-N. The full InChI is InChI=1S/C30H35FN4O3/c1-17(32)11-20-12-21(13-27(38-4)28(20)33)29(36)34-16-24(18-5-6-18)26-15-22(30(2,3)37)14-25(35-26)19-7-9-23(31)10-8-19/h7-15,18,24,37H,5-6,16,32-33H2,1-4H3,(H,34,36)/b17-11-.

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

4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide has a molecular weight of 518.63 g/mol, XLogP of 4.95, 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-cyclopropyl-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide is sourced from PubChem (CID 156896019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).