3-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-sulfamoylamino]-N-(2,2-difluoroethyl)propanamide

C18H24ClF2N7O3S — CID 164758092

About 3-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-sulfamoylamino]-N-(2,2-difluoroethyl)propanamide

3-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-sulfamoylamino]-N-(2,2-difluoroethyl)propanamide (PubChem CID 164758092) has the molecular formula C18H24ClF2N7O3S and a molecular weight of 491.95 g/mol. Its IUPAC name is 3-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-sulfamoylamino]-N-(2,2-difluoroethyl)propanamide.

Molecular Properties

• Compound Name: 3-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-sulfamoylamino]-N-(2,2-difluoroethyl)propanamide
• PubChem CID: 164758092
• Molecular Formula: C18H24ClF2N7O3S
• Molecular Weight: 491.95 g/mol
• Exact Mass: 491.13
• IUPAC Name: 3-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-sulfamoylamino]-N-(2,2-difluoroethyl)propanamide
• SMILES: Cc1cc(Cl)n2ncnc(N3CC4(CC(N(CCC(=O)NCC(F)F)S(N)(=O)=O)C4)C3)c12
• InChI: InChI=1S/C18H24ClF2N7O3S/c1-11-4-13(19)28-16(11)17(24-10-25-28)26-8-18(9-26)5-12(6-18)27(32(22,30)31)3-2-15(29)23-7-14(20)21/h4,10,12,14H,2-3,5-9H2,1H3,(H,23,29)(H2,22,30,31)
• InChIKey: FZGGSLDJMKFNFW-UHFFFAOYSA-N
• XLogP: 0.94
• TPSA: 125.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.95
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-sulfamoylamino]-N-(2,2-difluoroethyl)propanamide?

The IUPAC name of 3-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-sulfamoylamino]-N-(2,2-difluoroethyl)propanamide (CID 164758092) is 3-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-sulfamoylamino]-N-(2,2-difluoroethyl)propanamide.

What is the SMILES notation for 3-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-sulfamoylamino]-N-(2,2-difluoroethyl)propanamide?

The canonical SMILES for 3-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-sulfamoylamino]-N-(2,2-difluoroethyl)propanamide is Cc1cc(Cl)n2ncnc(N3CC4(CC(N(CCC(=O)NCC(F)F)S(N)(=O)=O)C4)C3)c12.

What is the InChIKey of 3-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-sulfamoylamino]-N-(2,2-difluoroethyl)propanamide?

The InChIKey is FZGGSLDJMKFNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClF2N7O3S/c1-11-4-13(19)28-16(11)17(24-10-25-28)26-8-18(9-26)5-12(6-18)27(32(22,30)31)3-2-15(29)23-7-14(20)21/h4,10,12,14H,2-3,5-9H2,1H3,(H,23,29)(H2,22,30,31).

What are the key properties of 3-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-sulfamoylamino]-N-(2,2-difluoroethyl)propanamide?

3-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-sulfamoylamino]-N-(2,2-difluoroethyl)propanamide has a molecular weight of 491.95 g/mol, XLogP of 0.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-sulfamoylamino]-N-(2,2-difluoroethyl)propanamide is sourced from PubChem (CID 164758092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).