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

C27H22F3N5O2 — CID 59484482

IUPAC1-[[4-methyl-3-[[2-methyl-4-(1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
SMILESCc1cc(-c2ccn[nH]2)c2cccc(OCc3c(C)ccnc3Cn3cccc(C(F)(F)F)c3=O)c2n1
InChIInChI=1S/C27H22F3N5O2/c1-16-8-10-31-23(14-35-12-4-6-21(26(35)36)27(28,29)30)20(16)15-37-24-7-3-5-18-19(22-9-11-32-34-22)13-17(2)33-25(18)24/h3-13H,14-15H2,1-2H3,(H,32,34)
InChIKeyIWZBXNUNXBFTTF-UHFFFAOYSA-N
MW505.50 g/mol
LogP5.44
Rot. Bonds6

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

1-[[4-methyl-3-[[2-methyl-4-(1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 59484482) has the molecular formula C27H22F3N5O2 and a molecular weight of 505.50 g/mol. Its IUPAC name is 1-[[4-methyl-3-[[2-methyl-4-(1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[[4-methyl-3-[[2-methyl-4-(1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
PubChem CID59484482
Molecular FormulaC27H22F3N5O2
Molecular Weight505.50 g/mol
Exact Mass505.17
IUPAC Name1-[[4-methyl-3-[[2-methyl-4-(1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
SMILESCc1cc(-c2ccn[nH]2)c2cccc(OCc3c(C)ccnc3Cn3cccc(C(F)(F)F)c3=O)c2n1
InChIInChI=1S/C27H22F3N5O2/c1-16-8-10-31-23(14-35-12-4-6-21(26(35)36)27(28,29)30)20(16)15-37-24-7-3-5-18-19(22-9-11-32-34-22)13-17(2)33-25(18)24/h3-13H,14-15H2,1-2H3,(H,32,34)
InChIKeyIWZBXNUNXBFTTF-UHFFFAOYSA-N
XLogP5.44
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.50
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-methyl-3-[[2-methyl-4-(1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[[4-methyl-3-[[2-methyl-4-(1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one (CID 59484482) is 1-[[4-methyl-3-[[2-methyl-4-(1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[[4-methyl-3-[[2-methyl-4-(1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[[4-methyl-3-[[2-methyl-4-(1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one is Cc1cc(-c2ccn[nH]2)c2cccc(OCc3c(C)ccnc3Cn3cccc(C(F)(F)F)c3=O)c2n1.
What is the InChIKey of 1-[[4-methyl-3-[[2-methyl-4-(1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The InChIKey is IWZBXNUNXBFTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O2/c1-16-8-10-31-23(14-35-12-4-6-21(26(35)36)27(28,29)30)20(16)15-37-24-7-3-5-18-19(22-9-11-32-34-22)13-17(2)33-25(18)24/h3-13H,14-15H2,1-2H3,(H,32,34).
What are the key properties of 1-[[4-methyl-3-[[2-methyl-4-(1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
1-[[4-methyl-3-[[2-methyl-4-(1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 505.50 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methyl-3-[[2-methyl-4-(1H-pyrazol-5-yl)quinolin-8-yl]oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 59484482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).