1-[[4-chloro-6-methyl-3-[[2-methyl-4-(2-methylhydrazinyl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one

C25H23ClF3N5O2 — CID 70905376

About 1-[[4-chloro-6-methyl-3-[[2-methyl-4-(2-methylhydrazinyl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one

1-[[4-chloro-6-methyl-3-[[2-methyl-4-(2-methylhydrazinyl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 70905376) has the molecular formula C25H23ClF3N5O2 and a molecular weight of 517.94 g/mol. Its IUPAC name is 1-[[4-chloro-6-methyl-3-[[2-methyl-4-(2-methylhydrazinyl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 1-[[4-chloro-6-methyl-3-[[2-methyl-4-(2-methylhydrazinyl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
• PubChem CID: 70905376
• Molecular Formula: C25H23ClF3N5O2
• Molecular Weight: 517.94 g/mol
• Exact Mass: 517.15
• IUPAC Name: 1-[[4-chloro-6-methyl-3-[[2-methyl-4-(2-methylhydrazinyl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
• SMILES: CNNc1cc(C)nc2c(OCc3c(Cl)cc(C)nc3Cn3cccc(C(F)(F)F)c3=O)cccc12
• InChI: InChI=1S/C25H23ClF3N5O2/c1-14-10-19(26)17(21(31-14)12-34-9-5-7-18(24(34)35)25(27,28)29)13-36-22-8-4-6-16-20(33-30-3)11-15(2)32-23(16)22/h4-11,30H,12-13H2,1-3H3,(H,32,33)
• InChIKey: XZHZQSHLFJBXHJ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.94
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-6-methyl-3-[[2-methyl-4-(2-methylhydrazinyl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?

The IUPAC name of 1-[[4-chloro-6-methyl-3-[[2-methyl-4-(2-methylhydrazinyl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one (CID 70905376) is 1-[[4-chloro-6-methyl-3-[[2-methyl-4-(2-methylhydrazinyl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one.

What is the SMILES notation for 1-[[4-chloro-6-methyl-3-[[2-methyl-4-(2-methylhydrazinyl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?

The canonical SMILES for 1-[[4-chloro-6-methyl-3-[[2-methyl-4-(2-methylhydrazinyl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one is CNNc1cc(C)nc2c(OCc3c(Cl)cc(C)nc3Cn3cccc(C(F)(F)F)c3=O)cccc12.

What is the InChIKey of 1-[[4-chloro-6-methyl-3-[[2-methyl-4-(2-methylhydrazinyl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?

The InChIKey is XZHZQSHLFJBXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N5O2/c1-14-10-19(26)17(21(31-14)12-34-9-5-7-18(24(34)35)25(27,28)29)13-36-22-8-4-6-16-20(33-30-3)11-15(2)32-23(16)22/h4-11,30H,12-13H2,1-3H3,(H,32,33).

What are the key properties of 1-[[4-chloro-6-methyl-3-[[2-methyl-4-(2-methylhydrazinyl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?

1-[[4-chloro-6-methyl-3-[[2-methyl-4-(2-methylhydrazinyl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 517.94 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-chloro-6-methyl-3-[[2-methyl-4-(2-methylhydrazinyl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 70905376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).