N-[[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide

C22H23F5N8O2 — CID 166825341

About N-[[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide

N-[[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide (PubChem CID 166825341) has the molecular formula C22H23F5N8O2 and a molecular weight of 526.47 g/mol. Its IUPAC name is N-[[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide
• PubChem CID: 166825341
• Molecular Formula: C22H23F5N8O2
• Molecular Weight: 526.47 g/mol
• Exact Mass: 526.19
• IUPAC Name: N-[[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide
• SMILES: O=C(CC1CC(F)(F)C1)NC(c1cnn2cc(CNC(=O)c3cnn(CC(F)(F)F)n3)nc2c1)C1CC1
• InChI: InChI=1S/C22H23F5N8O2/c23-21(24)5-12(6-21)3-18(36)32-19(13-1-2-13)14-4-17-31-15(10-34(17)29-7-14)8-28-20(37)16-9-30-35(33-16)11-22(25,26)27/h4,7,9-10,12-13,19H,1-3,5-6,8,11H2,(H,28,37)(H,32,36)
• InChIKey: TUAKDQIHDBOKNT-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 119.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.47
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide?

The IUPAC name of N-[[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide (CID 166825341) is N-[[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide.

What is the SMILES notation for N-[[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide?

The canonical SMILES for N-[[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide is O=C(CC1CC(F)(F)C1)NC(c1cnn2cc(CNC(=O)c3cnn(CC(F)(F)F)n3)nc2c1)C1CC1.

What is the InChIKey of N-[[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide?

The InChIKey is TUAKDQIHDBOKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F5N8O2/c23-21(24)5-12(6-21)3-18(36)32-19(13-1-2-13)14-4-17-31-15(10-34(17)29-7-14)8-28-20(37)16-9-30-35(33-16)11-22(25,26)27/h4,7,9-10,12-13,19H,1-3,5-6,8,11H2,(H,28,37)(H,32,36).

What are the key properties of N-[[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide?

N-[[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide has a molecular weight of 526.47 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-(2,2,2-trifluoroethyl)triazole-4-carboxamide is sourced from PubChem (CID 166825341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).