1-[[4-chloro-3-[[4-[4-(hydroxymethyl)pyrazol-1-yl]-2-methylquinolin-8-yl]oxymethyl]-6-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one

C28H23ClF3N5O3 — CID 45110971

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

1-[[4-chloro-3-[[4-[4-(hydroxymethyl)pyrazol-1-yl]-2-methylquinolin-8-yl]oxymethyl]-6-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 45110971) has the molecular formula C28H23ClF3N5O3 and a molecular weight of 569.97 g/mol. Its IUPAC name is 1-[[4-chloro-3-[[4-[4-(hydroxymethyl)pyrazol-1-yl]-2-methylquinolin-8-yl]oxymethyl]-6-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 1-[[4-chloro-3-[[4-[4-(hydroxymethyl)pyrazol-1-yl]-2-methylquinolin-8-yl]oxymethyl]-6-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
• PubChem CID: 45110971
• Molecular Formula: C28H23ClF3N5O3
• Molecular Weight: 569.97 g/mol
• Exact Mass: 569.14
• IUPAC Name: 1-[[4-chloro-3-[[4-[4-(hydroxymethyl)pyrazol-1-yl]-2-methylquinolin-8-yl]oxymethyl]-6-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
• SMILES: Cc1cc(Cl)c(COc2cccc3c(-n4cc(CO)cn4)cc(C)nc23)c(Cn2cccc(C(F)(F)F)c2=O)n1
• InChI: InChI=1S/C28H23ClF3N5O3/c1-16-9-22(29)20(23(34-16)13-36-8-4-6-21(27(36)39)28(30,31)32)15-40-25-7-3-5-19-24(10-17(2)35-26(19)25)37-12-18(14-38)11-33-37/h3-12,38H,13-15H2,1-2H3
• InChIKey: ANIPJNYHRBWNRU-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 95.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.97
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[[4-chloro-3-[[4-[4-(hydroxymethyl)pyrazol-1-yl]-2-methylquinolin-8-yl]oxymethyl]-6-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one (CID 45110971) is 1-[[4-chloro-3-[[4-[4-(hydroxymethyl)pyrazol-1-yl]-2-methylquinolin-8-yl]oxymethyl]-6-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one.

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

The canonical SMILES for 1-[[4-chloro-3-[[4-[4-(hydroxymethyl)pyrazol-1-yl]-2-methylquinolin-8-yl]oxymethyl]-6-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one is Cc1cc(Cl)c(COc2cccc3c(-n4cc(CO)cn4)cc(C)nc23)c(Cn2cccc(C(F)(F)F)c2=O)n1.

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

The InChIKey is ANIPJNYHRBWNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3N5O3/c1-16-9-22(29)20(23(34-16)13-36-8-4-6-21(27(36)39)28(30,31)32)15-40-25-7-3-5-19-24(10-17(2)35-26(19)25)37-12-18(14-38)11-33-37/h3-12,38H,13-15H2,1-2H3.

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

1-[[4-chloro-3-[[4-[4-(hydroxymethyl)pyrazol-1-yl]-2-methylquinolin-8-yl]oxymethyl]-6-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 569.97 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-chloro-3-[[4-[4-(hydroxymethyl)pyrazol-1-yl]-2-methylquinolin-8-yl]oxymethyl]-6-methyl-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 45110971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).