acetylene;3-amino-1,1-difluoro-1-(4-fluoro-2-methylindazol-5-yl)propan-2-one;4-(6-chloropyridazin-3-yl)-2-fluoro-N-methylbenzamide;4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide

C47H36ClF8N13O3 — CID 158885705

About acetylene;3-amino-1,1-difluoro-1-(4-fluoro-2-methylindazol-5-yl)propan-2-one;4-(6-chloropyridazin-3-yl)-2-fluoro-N-methylbenzamide;4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide

acetylene;3-amino-1,1-difluoro-1-(4-fluoro-2-methylindazol-5-yl)propan-2-one;4-(6-chloropyridazin-3-yl)-2-fluoro-N-methylbenzamide;4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide (PubChem CID 158885705) has the molecular formula C47H36ClF8N13O3 and a molecular weight of 1018.33 g/mol. Its IUPAC name is acetylene;3-amino-1,1-difluoro-1-(4-fluoro-2-methylindazol-5-yl)propan-2-one;4-(6-chloropyridazin-3-yl)-2-fluoro-N-methylbenzamide;4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: acetylene;3-amino-1,1-difluoro-1-(4-fluoro-2-methylindazol-5-yl)propan-2-one;4-(6-chloropyridazin-3-yl)-2-fluoro-N-methylbenzamide;4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide
• PubChem CID: 158885705
• Molecular Formula: C47H36ClF8N13O3
• Molecular Weight: 1018.33 g/mol
• Exact Mass: 1017.26
• IUPAC Name: acetylene;3-amino-1,1-difluoro-1-(4-fluoro-2-methylindazol-5-yl)propan-2-one;4-(6-chloropyridazin-3-yl)-2-fluoro-N-methylbenzamide;4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide
• SMILES: C#C.CNC(=O)c1ccc(-c2ccc(Cl)nn2)cc1F.CNC(=O)c1ccc(-c2ccc3nnc(C(F)(F)c4ccc5nn(C)cc5c4F)n3n2)cc1F.Cn1cc2c(F)c(C(F)(F)C(=O)CN)ccc2n1
• InChI: InChI=1S/C22H15F4N7O.C12H9ClFN3O.C11H10F3N3O.C2H2/c1-27-20(34)12-4-3-11(9-15(12)23)16-7-8-18-28-29-21(33(18)31-16)22(25,26)14-5-6-17-13(19(14)24)10-32(2)30-17;1-15-12(18)8-3-2-7(6-9(8)14)10-4-5-11(13)17-16-10;1-17-5-6-8(16-17)3-2-7(10(6)12)11(13,14)9(18)4-15;1-2/h3-10H,1-2H3,(H,27,34);2-6H,1H3,(H,15,18);2-3,5H,4,15H2,1H3;1-2H
• InChIKey: JDPIQHGPEGUVAT-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 205.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.33
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;3-amino-1,1-difluoro-1-(4-fluoro-2-methylindazol-5-yl)propan-2-one;4-(6-chloropyridazin-3-yl)-2-fluoro-N-methylbenzamide;4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide?

The IUPAC name of acetylene;3-amino-1,1-difluoro-1-(4-fluoro-2-methylindazol-5-yl)propan-2-one;4-(6-chloropyridazin-3-yl)-2-fluoro-N-methylbenzamide;4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide (CID 158885705) is acetylene;3-amino-1,1-difluoro-1-(4-fluoro-2-methylindazol-5-yl)propan-2-one;4-(6-chloropyridazin-3-yl)-2-fluoro-N-methylbenzamide;4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide.

What is the SMILES notation for acetylene;3-amino-1,1-difluoro-1-(4-fluoro-2-methylindazol-5-yl)propan-2-one;4-(6-chloropyridazin-3-yl)-2-fluoro-N-methylbenzamide;4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide?

The canonical SMILES for acetylene;3-amino-1,1-difluoro-1-(4-fluoro-2-methylindazol-5-yl)propan-2-one;4-(6-chloropyridazin-3-yl)-2-fluoro-N-methylbenzamide;4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide is C#C.CNC(=O)c1ccc(-c2ccc(Cl)nn2)cc1F.CNC(=O)c1ccc(-c2ccc3nnc(C(F)(F)c4ccc5nn(C)cc5c4F)n3n2)cc1F.Cn1cc2c(F)c(C(F)(F)C(=O)CN)ccc2n1.

What is the InChIKey of acetylene;3-amino-1,1-difluoro-1-(4-fluoro-2-methylindazol-5-yl)propan-2-one;4-(6-chloropyridazin-3-yl)-2-fluoro-N-methylbenzamide;4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide?

The InChIKey is JDPIQHGPEGUVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N7O.C12H9ClFN3O.C11H10F3N3O.C2H2/c1-27-20(34)12-4-3-11(9-15(12)23)16-7-8-18-28-29-21(33(18)31-16)22(25,26)14-5-6-17-13(19(14)24)10-32(2)30-17;1-15-12(18)8-3-2-7(6-9(8)14)10-4-5-11(13)17-16-10;1-17-5-6-8(16-17)3-2-7(10(6)12)11(13,14)9(18)4-15;1-2/h3-10H,1-2H3,(H,27,34);2-6H,1H3,(H,15,18);2-3,5H,4,15H2,1H3;1-2H.

What are the key properties of acetylene;3-amino-1,1-difluoro-1-(4-fluoro-2-methylindazol-5-yl)propan-2-one;4-(6-chloropyridazin-3-yl)-2-fluoro-N-methylbenzamide;4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide?

acetylene;3-amino-1,1-difluoro-1-(4-fluoro-2-methylindazol-5-yl)propan-2-one;4-(6-chloropyridazin-3-yl)-2-fluoro-N-methylbenzamide;4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide has a molecular weight of 1018.33 g/mol, XLogP of 7.33, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;3-amino-1,1-difluoro-1-(4-fluoro-2-methylindazol-5-yl)propan-2-one;4-(6-chloropyridazin-3-yl)-2-fluoro-N-methylbenzamide;4-[3-[difluoro-(4-fluoro-2-methylindazol-5-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 158885705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).