N-butan-2-yl-4-cyclopropyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C25H25FN6O4 — CID 50774958

About N-butan-2-yl-4-cyclopropyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

N-butan-2-yl-4-cyclopropyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50774958) has the molecular formula C25H25FN6O4 and a molecular weight of 492.51 g/mol. Its IUPAC name is N-butan-2-yl-4-cyclopropyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: N-butan-2-yl-4-cyclopropyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 50774958
• Molecular Formula: C25H25FN6O4
• Molecular Weight: 492.51 g/mol
• Exact Mass: 492.19
• IUPAC Name: N-butan-2-yl-4-cyclopropyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• SMILES: CCC(C)NC(=O)c1ccc2c(=O)n(C3CC3)c3nn(CC(=O)Nc4ccc(F)cc4)c(=O)n3c2c1
• InChI: InChI=1S/C25H25FN6O4/c1-3-14(2)27-22(34)15-4-11-19-20(12-15)32-24(31(23(19)35)18-9-10-18)29-30(25(32)36)13-21(33)28-17-7-5-16(26)6-8-17/h4-8,11-12,14,18H,3,9-10,13H2,1-2H3,(H,27,34)(H,28,33)
• InChIKey: QRXSJZJXZALYSA-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 119.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.51
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-cyclopropyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The IUPAC name of N-butan-2-yl-4-cyclopropyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50774958) is N-butan-2-yl-4-cyclopropyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

What is the SMILES notation for N-butan-2-yl-4-cyclopropyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The canonical SMILES for N-butan-2-yl-4-cyclopropyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CCC(C)NC(=O)c1ccc2c(=O)n(C3CC3)c3nn(CC(=O)Nc4ccc(F)cc4)c(=O)n3c2c1.

What is the InChIKey of N-butan-2-yl-4-cyclopropyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The InChIKey is QRXSJZJXZALYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O4/c1-3-14(2)27-22(34)15-4-11-19-20(12-15)32-24(31(23(19)35)18-9-10-18)29-30(25(32)36)13-21(33)28-17-7-5-16(26)6-8-17/h4-8,11-12,14,18H,3,9-10,13H2,1-2H3,(H,27,34)(H,28,33).

What are the key properties of N-butan-2-yl-4-cyclopropyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

N-butan-2-yl-4-cyclopropyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 492.51 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-4-cyclopropyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50774958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).