1-methyl-8-[5-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

C24H26F3N7O2 — CID 68668310

About 1-methyl-8-[5-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

1-methyl-8-[5-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (PubChem CID 68668310) has the molecular formula C24H26F3N7O2 and a molecular weight of 501.51 g/mol. Its IUPAC name is 1-methyl-8-[5-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-8-[5-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
• PubChem CID: 68668310
• Molecular Formula: C24H26F3N7O2
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.21
• IUPAC Name: 1-methyl-8-[5-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
• SMILES: CN1CCC(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1
• InChI: InChI=1S/C24H26F3N7O2/c1-33-9-7-13(8-10-33)14-4-6-18(36-24(25,26)27)17(11-14)30-23-29-12-15-3-5-16-20(22(28)35)32-34(2)21(16)19(15)31-23/h4,6,11-13H,3,5,7-10H2,1-2H3,(H2,28,35)(H,29,30,31)
• InChIKey: QPCYRUYLXZNLCB-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 111.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-[5-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?

The IUPAC name of 1-methyl-8-[5-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (CID 68668310) is 1-methyl-8-[5-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

What is the SMILES notation for 1-methyl-8-[5-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?

The canonical SMILES for 1-methyl-8-[5-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is CN1CCC(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1.

What is the InChIKey of 1-methyl-8-[5-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?

The InChIKey is QPCYRUYLXZNLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7O2/c1-33-9-7-13(8-10-33)14-4-6-18(36-24(25,26)27)17(11-14)30-23-29-12-15-3-5-16-20(22(28)35)32-34(2)21(16)19(15)31-23/h4,6,11-13H,3,5,7-10H2,1-2H3,(H2,28,35)(H,29,30,31).

What are the key properties of 1-methyl-8-[5-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?

1-methyl-8-[5-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide has a molecular weight of 501.51 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-8-[5-(1-methylpiperidin-4-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is sourced from PubChem (CID 68668310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).