1-[[4-methoxy-6-methyl-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one

C29H26F3N5O3 — CID 25018171

IUPAC1-[[4-methoxy-6-methyl-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
SMILESCOc1cc(C)nc(Cn2cccc(C(F)(F)F)c2=O)c1COc1cccc2c(-c3[nH]ncc3C)cc(C)nc12
InChIInChI=1S/C29H26F3N5O3/c1-16-13-33-36-26(16)20-11-17(2)35-27-19(20)7-5-9-24(27)40-15-21-23(34-18(3)12-25(21)39-4)14-37-10-6-8-22(28(37)38)29(30,31)32/h5-13H,14-15H2,1-4H3,(H,33,36)
InChIKeyLWODHBLZMDOCDD-UHFFFAOYSA-N
MW549.55 g/mol
LogP5.76
Rot. Bonds7

About 1-[[4-methoxy-6-methyl-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one

1-[[4-methoxy-6-methyl-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 25018171) has the molecular formula C29H26F3N5O3 and a molecular weight of 549.55 g/mol. Its IUPAC name is 1-[[4-methoxy-6-methyl-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[[4-methoxy-6-methyl-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
PubChem CID25018171
Molecular FormulaC29H26F3N5O3
Molecular Weight549.55 g/mol
Exact Mass549.20
IUPAC Name1-[[4-methoxy-6-methyl-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
SMILESCOc1cc(C)nc(Cn2cccc(C(F)(F)F)c2=O)c1COc1cccc2c(-c3[nH]ncc3C)cc(C)nc12
InChIInChI=1S/C29H26F3N5O3/c1-16-13-33-36-26(16)20-11-17(2)35-27-19(20)7-5-9-24(27)40-15-21-23(34-18(3)12-25(21)39-4)14-37-10-6-8-22(28(37)38)29(30,31)32/h5-13H,14-15H2,1-4H3,(H,33,36)
InChIKeyLWODHBLZMDOCDD-UHFFFAOYSA-N
XLogP5.76
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.55
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[[4-methoxy-6-methyl-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-methoxy-6-methyl-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[[4-methoxy-6-methyl-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one (CID 25018171) is 1-[[4-methoxy-6-methyl-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[[4-methoxy-6-methyl-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[[4-methoxy-6-methyl-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one is COc1cc(C)nc(Cn2cccc(C(F)(F)F)c2=O)c1COc1cccc2c(-c3[nH]ncc3C)cc(C)nc12.
What is the InChIKey of 1-[[4-methoxy-6-methyl-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The InChIKey is LWODHBLZMDOCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O3/c1-16-13-33-36-26(16)20-11-17(2)35-27-19(20)7-5-9-24(27)40-15-21-23(34-18(3)12-25(21)39-4)14-37-10-6-8-22(28(37)38)29(30,31)32/h5-13H,14-15H2,1-4H3,(H,33,36).
What are the key properties of 1-[[4-methoxy-6-methyl-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
1-[[4-methoxy-6-methyl-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 549.55 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methoxy-6-methyl-3-[[2-methyl-4-(4-methyl-1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 25018171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).