N-(2-methylpyrazol-3-yl)-4-[12-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine

C22H19F3N10O — CID 118146237

About N-(2-methylpyrazol-3-yl)-4-[12-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine

N-(2-methylpyrazol-3-yl)-4-[12-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine (PubChem CID 118146237) has the molecular formula C22H19F3N10O and a molecular weight of 496.46 g/mol. Its IUPAC name is N-(2-methylpyrazol-3-yl)-4-[12-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-(2-methylpyrazol-3-yl)-4-[12-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine
• PubChem CID: 118146237
• Molecular Formula: C22H19F3N10O
• Molecular Weight: 496.46 g/mol
• Exact Mass: 496.17
• IUPAC Name: N-(2-methylpyrazol-3-yl)-4-[12-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine
• SMILES: Cn1nccc1Nc1nccc(-c2cc3n4c(nnc4c2)C(Cn2cc(C(F)(F)F)cn2)CCO3)n1
• InChI: InChI=1S/C22H19F3N10O/c1-33-17(3-6-27-33)30-21-26-5-2-16(29-21)14-8-18-31-32-20-13(4-7-36-19(9-14)35(18)20)11-34-12-15(10-28-34)22(23,24)25/h2-3,5-6,8-10,12-13H,4,7,11H2,1H3,(H,26,29,30)
• InChIKey: LIKZYUIUGOEUPE-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 112.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.46
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpyrazol-3-yl)-4-[12-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine?

The IUPAC name of N-(2-methylpyrazol-3-yl)-4-[12-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine (CID 118146237) is N-(2-methylpyrazol-3-yl)-4-[12-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine.

What is the SMILES notation for N-(2-methylpyrazol-3-yl)-4-[12-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine?

The canonical SMILES for N-(2-methylpyrazol-3-yl)-4-[12-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine is Cn1nccc1Nc1nccc(-c2cc3n4c(nnc4c2)C(Cn2cc(C(F)(F)F)cn2)CCO3)n1.

What is the InChIKey of N-(2-methylpyrazol-3-yl)-4-[12-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine?

The InChIKey is LIKZYUIUGOEUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N10O/c1-33-17(3-6-27-33)30-21-26-5-2-16(29-21)14-8-18-31-32-20-13(4-7-36-19(9-14)35(18)20)11-34-12-15(10-28-34)22(23,24)25/h2-3,5-6,8-10,12-13H,4,7,11H2,1H3,(H,26,29,30).

What are the key properties of N-(2-methylpyrazol-3-yl)-4-[12-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine?

N-(2-methylpyrazol-3-yl)-4-[12-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine has a molecular weight of 496.46 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylpyrazol-3-yl)-4-[12-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 118146237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).