3-[(Z)-4-amino-3-(1H-triazin-2-yl)but-3-en-1-ynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

C29H32F3N7O — CID 163557215

About 3-[(Z)-4-amino-3-(1H-triazin-2-yl)but-3-en-1-ynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[(Z)-4-amino-3-(1H-triazin-2-yl)but-3-en-1-ynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 163557215) has the molecular formula C29H32F3N7O and a molecular weight of 551.62 g/mol. Its IUPAC name is 3-[(Z)-4-amino-3-(1H-triazin-2-yl)but-3-en-1-ynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[(Z)-4-amino-3-(1H-triazin-2-yl)but-3-en-1-ynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
• PubChem CID: 163557215
• Molecular Formula: C29H32F3N7O
• Molecular Weight: 551.62 g/mol
• Exact Mass: 551.26
• IUPAC Name: 3-[(Z)-4-amino-3-(1H-triazin-2-yl)but-3-en-1-ynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CC[C@@H](N(C)C)C3)c(C(F)(F)F)c2)cc1C#C/C(=C/N)N1N=CC=CN1
• InChI: InChI=1S/C29H32F3N7O/c1-20-5-6-22(15-21(20)8-10-25(17-33)39-34-12-4-13-35-39)28(40)36-24-9-7-23(27(16-24)29(30,31)32)18-38-14-11-26(19-38)37(2)3/h4-7,9,12-13,15-17,26,34H,11,14,18-19,33H2,1-3H3,(H,36,40)/b25-17-/t26-/m1/s1
• InChIKey: FOCVCWVCAMZMFO-ARDUGYFRSA-N
• XLogP: 3.87
• TPSA: 89.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-4-amino-3-(1H-triazin-2-yl)but-3-en-1-ynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?

The IUPAC name of 3-[(Z)-4-amino-3-(1H-triazin-2-yl)but-3-en-1-ynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 163557215) is 3-[(Z)-4-amino-3-(1H-triazin-2-yl)but-3-en-1-ynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

What is the SMILES notation for 3-[(Z)-4-amino-3-(1H-triazin-2-yl)but-3-en-1-ynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?

The canonical SMILES for 3-[(Z)-4-amino-3-(1H-triazin-2-yl)but-3-en-1-ynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(CN3CC[C@@H](N(C)C)C3)c(C(F)(F)F)c2)cc1C#C/C(=C/N)N1N=CC=CN1.

What is the InChIKey of 3-[(Z)-4-amino-3-(1H-triazin-2-yl)but-3-en-1-ynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?

The InChIKey is FOCVCWVCAMZMFO-ARDUGYFRSA-N. The full InChI is InChI=1S/C29H32F3N7O/c1-20-5-6-22(15-21(20)8-10-25(17-33)39-34-12-4-13-35-39)28(40)36-24-9-7-23(27(16-24)29(30,31)32)18-38-14-11-26(19-38)37(2)3/h4-7,9,12-13,15-17,26,34H,11,14,18-19,33H2,1-3H3,(H,36,40)/b25-17-/t26-/m1/s1.

What are the key properties of 3-[(Z)-4-amino-3-(1H-triazin-2-yl)but-3-en-1-ynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?

3-[(Z)-4-amino-3-(1H-triazin-2-yl)but-3-en-1-ynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 551.62 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(Z)-4-amino-3-(1H-triazin-2-yl)but-3-en-1-ynyl]-N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 163557215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).