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

C30H33F3N4O3 — CID 166807660

About 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[3,5-difluoro-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-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide (PubChem CID 166807660) has the molecular formula C30H33F3N4O3 and a molecular weight of 554.61 g/mol. Its IUPAC name is 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[3,5-difluoro-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-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide
• PubChem CID: 166807660
• Molecular Formula: C30H33F3N4O3
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.25
• IUPAC Name: 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide
• SMILES: COc1cc(C(=O)NCC(c2nc(-c3ccc(F)cc3)c(F)c(C(C)(C)O)c2F)C2CC2)cc(/C=C(/C)N)c1N
• InChI: InChI=1S/C30H33F3N4O3/c1-15(34)11-18-12-19(13-22(40-4)26(18)35)29(38)36-14-21(16-5-6-16)28-25(33)23(30(2,3)39)24(32)27(37-28)17-7-9-20(31)10-8-17/h7-13,16,21,39H,5-6,14,34-35H2,1-4H3,(H,36,38)/b15-11-
• InChIKey: GHLSRRBZWVZWFE-PTNGSMBKSA-N
• XLogP: 5.23
• TPSA: 123.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.61
LogP ≤ 5	5.23
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-[3,5-difluoro-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-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide (CID 166807660) is 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[3,5-difluoro-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-[3,5-difluoro-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-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide is COc1cc(C(=O)NCC(c2nc(-c3ccc(F)cc3)c(F)c(C(C)(C)O)c2F)C2CC2)cc(/C=C(/C)N)c1N.

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

The InChIKey is GHLSRRBZWVZWFE-PTNGSMBKSA-N. The full InChI is InChI=1S/C30H33F3N4O3/c1-15(34)11-18-12-19(13-22(40-4)26(18)35)29(38)36-14-21(16-5-6-16)28-25(33)23(30(2,3)39)24(32)27(37-28)17-7-9-20(31)10-8-17/h7-13,16,21,39H,5-6,14,34-35H2,1-4H3,(H,36,38)/b15-11-.

What are the key properties of 4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[3,5-difluoro-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-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide has a molecular weight of 554.61 g/mol, XLogP of 5.23, 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-[3,5-difluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide is sourced from PubChem (CID 166807660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).