N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide

C60H58F6N12O2 — CID 88996442

About N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide

N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide (PubChem CID 88996442) has the molecular formula C60H58F6N12O2 and a molecular weight of 1093.20 g/mol. Its IUPAC name is N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
• PubChem CID: 88996442
• Molecular Formula: C60H58F6N12O2
• Molecular Weight: 1093.20 g/mol
• Exact Mass: 1092.47
• IUPAC Name: N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
• SMILES: CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CC[C@H](C3)N(C)C)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5.CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CC[C@H](C3)N(C)C)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5
• InChI: InChI=1S/2C30H29F3N6O/c2*1-20-6-7-22(15-21(20)9-11-25-17-34-28-5-4-13-35-39(25)28)29(40)36-24-10-8-23(27(16-24)30(31,32)33)18-38-14-12-26(19-38)37(2)3/h2*4-8,10,13,15-17,26H,12,14,18-19H2,1-3H3,(H,36,40)/t2*26-/m11/s1
• InChIKey: PXDNYNPLVILVKF-YUPNRWLYSA-N
• XLogP: —
• TPSA: 132.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: 947

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1093.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?

The IUPAC name of N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide (CID 88996442) is N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide.

What is the SMILES notation for N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?

The canonical SMILES for N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide is CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CC[C@H](C3)N(C)C)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5.CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CC[C@H](C3)N(C)C)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5.

What is the InChIKey of N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?

The InChIKey is PXDNYNPLVILVKF-YUPNRWLYSA-N. The full InChI is InChI=1S/2C30H29F3N6O/c2*1-20-6-7-22(15-21(20)9-11-25-17-34-28-5-4-13-35-39(25)28)29(40)36-24-10-8-23(27(16-24)30(31,32)33)18-38-14-12-26(19-38)37(2)3/h2*4-8,10,13,15-17,26H,12,14,18-19H2,1-3H3,(H,36,40)/t2*26-/m11/s1.

What are the key properties of N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?

N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide has a molecular weight of 1093.20 g/mol, XLogP of not available, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide is sourced from PubChem (CID 88996442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).