N-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetamide

C18H16F6N8O — CID 143868404

IUPACN-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetamide
SMILESCc1cc(C(F)(F)F)n2ncc(/C(N)=N/C(=O)Cn3nc(C(F)(F)F)c4c3CCNC4)c2n1
InChIInChI=1S/C18H16F6N8O/c1-8-4-12(17(19,20)21)32-16(28-8)10(6-27-32)15(25)29-13(33)7-31-11-2-3-26-5-9(11)14(30-31)18(22,23)24/h4,6,26H,2-3,5,7H2,1H3,(H2,25,29,33)
InChIKeyUJOITEMICYVPEI-UHFFFAOYSA-N
MW474.37 g/mol
LogP1.85
Rot. Bonds3

About N-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetamide

N-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetamide (PubChem CID 143868404) has the molecular formula C18H16F6N8O and a molecular weight of 474.37 g/mol. Its IUPAC name is N-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetamide.

Molecular Properties

Compound NameN-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetamide
PubChem CID143868404
Molecular FormulaC18H16F6N8O
Molecular Weight474.37 g/mol
Exact Mass474.14
IUPAC NameN-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetamide
SMILESCc1cc(C(F)(F)F)n2ncc(/C(N)=N/C(=O)Cn3nc(C(F)(F)F)c4c3CCNC4)c2n1
InChIInChI=1S/C18H16F6N8O/c1-8-4-12(17(19,20)21)32-16(28-8)10(6-27-32)15(25)29-13(33)7-31-11-2-3-26-5-9(11)14(30-31)18(22,23)24/h4,6,26H,2-3,5,7H2,1H3,(H2,25,29,33)
InChIKeyUJOITEMICYVPEI-UHFFFAOYSA-N
XLogP1.85
TPSA115.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.37
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetamide?
The IUPAC name of N-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetamide (CID 143868404) is N-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetamide.
What is the SMILES notation for N-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetamide?
The canonical SMILES for N-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetamide is Cc1cc(C(F)(F)F)n2ncc(/C(N)=N/C(=O)Cn3nc(C(F)(F)F)c4c3CCNC4)c2n1.
What is the InChIKey of N-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetamide?
The InChIKey is UJOITEMICYVPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N8O/c1-8-4-12(17(19,20)21)32-16(28-8)10(6-27-32)15(25)29-13(33)7-31-11-2-3-26-5-9(11)14(30-31)18(22,23)24/h4,6,26H,2-3,5,7H2,1H3,(H2,25,29,33).
What are the key properties of N-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetamide?
N-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetamide has a molecular weight of 474.37 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetamide is sourced from PubChem (CID 143868404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).