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

C27H31F3N8O2 — CID 52945929

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

1-methyl-8-[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (PubChem CID 52945929) has the molecular formula C27H31F3N8O2 and a molecular weight of 556.59 g/mol. Its IUPAC name is 1-methyl-8-[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-8-[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
• PubChem CID: 52945929
• Molecular Formula: C27H31F3N8O2
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.25
• IUPAC Name: 1-methyl-8-[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
• SMILES: Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCC(N5CCCC5)CC4)ccc3OC(F)(F)F)ncc1CC2
• InChI: InChI=1S/C27H31F3N8O2/c1-36-24-19(23(35-36)25(31)39)6-4-16-15-32-26(34-22(16)24)33-20-14-18(5-7-21(20)40-27(28,29)30)38-12-8-17(9-13-38)37-10-2-3-11-37/h5,7,14-15,17H,2-4,6,8-13H2,1H3,(H2,31,39)(H,32,33,34)
• InChIKey: WTGYPEXVSDUQOV-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 114.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-methyl-8-[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (CID 52945929) is 1-methyl-8-[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

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

The canonical SMILES for 1-methyl-8-[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCC(N5CCCC5)CC4)ccc3OC(F)(F)F)ncc1CC2.

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

The InChIKey is WTGYPEXVSDUQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N8O2/c1-36-24-19(23(35-36)25(31)39)6-4-16-15-32-26(34-22(16)24)33-20-14-18(5-7-21(20)40-27(28,29)30)38-12-8-17(9-13-38)37-10-2-3-11-37/h5,7,14-15,17H,2-4,6,8-13H2,1H3,(H2,31,39)(H,32,33,34).

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

1-methyl-8-[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide has a molecular weight of 556.59 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-8-[5-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is sourced from PubChem (CID 52945929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).