2-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C25H25ClFN5O3 — CID 50775116

About 2-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

2-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50775116) has the molecular formula C25H25ClFN5O3 and a molecular weight of 497.96 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 50775116
• Molecular Formula: C25H25ClFN5O3
• Molecular Weight: 497.96 g/mol
• Exact Mass: 497.16
• IUPAC Name: 2-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• SMILES: CC(C)n1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(=O)n(Cc3ccc(F)cc3Cl)nc12
• InChI: InChI=1S/C25H25ClFN5O3/c1-14(2)31-23(34)19-10-8-15(22(33)28-18-5-3-4-6-18)11-21(19)32-24(31)29-30(25(32)35)13-16-7-9-17(27)12-20(16)26/h7-12,14,18H,3-6,13H2,1-2H3,(H,28,33)
• InChIKey: VURRSSZMDVPJTE-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 90.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.96
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50775116) is 2-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CC(C)n1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(=O)n(Cc3ccc(F)cc3Cl)nc12.

What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The InChIKey is VURRSSZMDVPJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5O3/c1-14(2)31-23(34)19-10-8-15(22(33)28-18-5-3-4-6-18)11-21(19)32-24(31)29-30(25(32)35)13-16-7-9-17(27)12-20(16)26/h7-12,14,18H,3-6,13H2,1-2H3,(H,28,33).

What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

2-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 497.96 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50775116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).