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

C20H19F3N8O — CID 164858674

IUPAC2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-(pyrimidin-4-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
SMILESNc1ncc(-c2cc3n(n2)CCC32CN(C(=O)NCc3ccncn3)C2)cc1C(F)(F)F
InChIInChI=1S/C20H19F3N8O/c21-20(22,23)14-5-12(7-26-17(14)24)15-6-16-19(2-4-31(16)29-15)9-30(10-19)18(32)27-8-13-1-3-25-11-28-13/h1,3,5-7,11H,2,4,8-10H2,(H2,24,26)(H,27,32)
InChIKeyPTIQKWXGBKVOKK-UHFFFAOYSA-N
MW444.42 g/mol
LogP2.20
Rot. Bonds3

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

2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-(pyrimidin-4-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide (PubChem CID 164858674) has the molecular formula C20H19F3N8O and a molecular weight of 444.42 g/mol. Its IUPAC name is 2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-(pyrimidin-4-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide.

Molecular Properties

Compound Name2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-(pyrimidin-4-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
PubChem CID164858674
Molecular FormulaC20H19F3N8O
Molecular Weight444.42 g/mol
Exact Mass444.16
IUPAC Name2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-(pyrimidin-4-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide
SMILESNc1ncc(-c2cc3n(n2)CCC32CN(C(=O)NCc3ccncn3)C2)cc1C(F)(F)F
InChIInChI=1S/C20H19F3N8O/c21-20(22,23)14-5-12(7-26-17(14)24)15-6-16-19(2-4-31(16)29-15)9-30(10-19)18(32)27-8-13-1-3-25-11-28-13/h1,3,5-7,11H,2,4,8-10H2,(H2,24,26)(H,27,32)
InChIKeyPTIQKWXGBKVOKK-UHFFFAOYSA-N
XLogP2.20
TPSA114.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-(pyrimidin-4-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-(pyrimidin-4-ylmethyl)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-(pyrimidin-4-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide (CID 164858674) is 2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-(pyrimidin-4-ylmethyl)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-(pyrimidin-4-ylmethyl)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-(pyrimidin-4-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide is Nc1ncc(-c2cc3n(n2)CCC32CN(C(=O)NCc3ccncn3)C2)cc1C(F)(F)F.
What is the InChIKey of 2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-(pyrimidin-4-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide?
The InChIKey is PTIQKWXGBKVOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N8O/c21-20(22,23)14-5-12(7-26-17(14)24)15-6-16-19(2-4-31(16)29-15)9-30(10-19)18(32)27-8-13-1-3-25-11-28-13/h1,3,5-7,11H,2,4,8-10H2,(H2,24,26)(H,27,32).
What are the key properties of 2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-(pyrimidin-4-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide?
2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-(pyrimidin-4-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide has a molecular weight of 444.42 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-N-(pyrimidin-4-ylmethyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-azetidine]-1'-carboxamide is sourced from PubChem (CID 164858674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).