2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(3-fluoro-2-pyridinyl)methyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide

C21H19F4N7O — CID 164859835

About 2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(3-fluoro-2-pyridinyl)methyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide

2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(3-fluoro-2-pyridinyl)methyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide (PubChem CID 164859835) has the molecular formula C21H19F4N7O and a molecular weight of 461.42 g/mol. Its IUPAC name is 2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(3-fluoro-2-pyridinyl)methyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide.

Molecular Properties

• Compound Name: 2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(3-fluoro-2-pyridinyl)methyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
• PubChem CID: 164859835
• Molecular Formula: C21H19F4N7O
• Molecular Weight: 461.42 g/mol
• Exact Mass: 461.16
• IUPAC Name: 2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(3-fluoro-2-pyridinyl)methyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
• SMILES: Nc1ncc(-c2cc3n(n2)CCC32CN(C(=O)NCc3ncccc3F)C2)cc1C(F)(F)F
• InChI: InChI=1S/C21H19F4N7O/c22-14-2-1-4-27-16(14)9-29-19(33)31-10-20(11-31)3-5-32-17(20)7-15(30-32)12-6-13(21(23,24)25)18(26)28-8-12/h1-2,4,6-8H,3,5,9-11H2,(H2,26,28)(H,29,33)
• InChIKey: GMHQBNRQQOKBQB-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 101.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.42
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(3-fluoro-2-pyridinyl)methyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide?

The IUPAC name of 2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(3-fluoro-2-pyridinyl)methyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide (CID 164859835) is 2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(3-fluoro-2-pyridinyl)methyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide.

What is the SMILES notation for 2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(3-fluoro-2-pyridinyl)methyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide?

The canonical SMILES for 2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(3-fluoro-2-pyridinyl)methyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide is Nc1ncc(-c2cc3n(n2)CCC32CN(C(=O)NCc3ncccc3F)C2)cc1C(F)(F)F.

What is the InChIKey of 2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(3-fluoro-2-pyridinyl)methyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide?

The InChIKey is GMHQBNRQQOKBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N7O/c22-14-2-1-4-27-16(14)9-29-19(33)31-10-20(11-31)3-5-32-17(20)7-15(30-32)12-6-13(21(23,24)25)18(26)28-8-12/h1-2,4,6-8H,3,5,9-11H2,(H2,26,28)(H,29,33).

What are the key properties of 2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(3-fluoro-2-pyridinyl)methyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide?

2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(3-fluoro-2-pyridinyl)methyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide has a molecular weight of 461.42 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-[(3-fluoro-2-pyridinyl)methyl]spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide is sourced from PubChem (CID 164859835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).