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

C27H21ClF3N5O2 — CID 45111848

IUPAC1-[[4-chloro-6-methyl-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
SMILESCc1cc(Cl)c(COc2cccc3c(-n4cccn4)cc(C)nc23)c(Cn2cccc(C(F)(F)F)c2=O)n1
InChIInChI=1S/C27H21ClF3N5O2/c1-16-12-21(28)19(22(33-16)14-35-10-4-7-20(26(35)37)27(29,30)31)15-38-24-8-3-6-18-23(36-11-5-9-32-36)13-17(2)34-25(18)24/h3-13H,14-15H2,1-2H3
InChIKeyFLFYLMZJYRDKMI-UHFFFAOYSA-N
MW539.95 g/mol
LogP5.89
Rot. Bonds6

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

1-[[4-chloro-6-methyl-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 45111848) has the molecular formula C27H21ClF3N5O2 and a molecular weight of 539.95 g/mol. Its IUPAC name is 1-[[4-chloro-6-methyl-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[[4-chloro-6-methyl-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
PubChem CID45111848
Molecular FormulaC27H21ClF3N5O2
Molecular Weight539.95 g/mol
Exact Mass539.13
IUPAC Name1-[[4-chloro-6-methyl-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
SMILESCc1cc(Cl)c(COc2cccc3c(-n4cccn4)cc(C)nc23)c(Cn2cccc(C(F)(F)F)c2=O)n1
InChIInChI=1S/C27H21ClF3N5O2/c1-16-12-21(28)19(22(33-16)14-35-10-4-7-20(26(35)37)27(29,30)31)15-38-24-8-3-6-18-23(36-11-5-9-32-36)13-17(2)34-25(18)24/h3-13H,14-15H2,1-2H3
InChIKeyFLFYLMZJYRDKMI-UHFFFAOYSA-N
XLogP5.89
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.95
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[[4-chloro-6-methyl-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one with MolForge

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Related Compounds

Jsm-10292
CID 25019714
1-{4-methyl-3-[2-methyl-4-(2-methyl-2H-pyrazol-3-yl)-quinolin-8-yloxymethyl]-pyridin-2-ylmethyl}-3-trifluoromethyl-1H-pyridin-2-one
CID 44191040
1-Methyl-5-(1-Methyl-3-{[4-(Quinolin-2-Yl)phenoxy]methyl}-1h-Pyrazol-4-Yl)pyridin-2(1h)-One
CID 66555959
8-(3,5-dichloro-pyridin-4-ylmethoxy)-2-methyl-4-(2-methyl-2H-pyrazol-3-yl)-quinoline
CID 44189787
8-((3,5-dichloropyridin-4-yl)methoxy)-2-methyl-4-(4-methyl-1H-pyrazol-3-yl)quinoline
CID 44189789
cyclohexanecarboxylic acid{4-methyl-3-[2-methyl-4-(2-methyl-2H-pyrazol-3-yl)-quinolin-8-yloxymethyl]-pyridin-2-ylmethyl}-amide
CID 44190263
N-{4-methyl-3-[2-methyl-4-(2-methyl-2H-pyrazol-3-yl)-quinolin-8-yloxymethyl]-pyridin-2-ylmethyl}-isobutyramide
CID 44190581
8-((3-chloropyridin-4-yl)methoxy)-2-methyl-4-(1-methyl-1H-pyrazol-5-yl)quinoline
CID 44190672
2-{5-chloro-4-[2-methyl-4-(2-methyl-2H-pyrazol-3-yl)-quinolin-8-yloxymethyl]-pyridin-3-ylsulfanyl}-N,N-dimethyl-acetamide
CID 44190753
2-{5-chloro-4-[2-methyl-4-(2-methyl-2H-pyrazol-3-yl)-quinolin-8-yloxymethyl]-pyridine-3-sulfinyl}-N,N-dimethyl-acetamide
CID 44190754
2-{5-chloro-4-[2-methyl-4-(2-methyl-2H-pyrazol-3-yl)-quinolin-8-yloxymethyl]-pyridin-3-yloxy}-N,N-dimethyl-acetamide
CID 44190755
3-{5-chloro-4-[2-methyl-4-(2-methyl-2H-pyrazol-3-yl)-quinolin-8-yloxymethyl]-pyridin-3-yl}-N,N-dimethyl-propionamide
CID 44190756

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-6-methyl-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[[4-chloro-6-methyl-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one (CID 45111848) is 1-[[4-chloro-6-methyl-3-[(2-methyl-4-pyrazol-1-ylquinolin-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-pyrazol-1-ylquinolin-8-yl)oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[[4-chloro-6-methyl-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one is Cc1cc(Cl)c(COc2cccc3c(-n4cccn4)cc(C)nc23)c(Cn2cccc(C(F)(F)F)c2=O)n1.
What is the InChIKey of 1-[[4-chloro-6-methyl-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The InChIKey is FLFYLMZJYRDKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3N5O2/c1-16-12-21(28)19(22(33-16)14-35-10-4-7-20(26(35)37)27(29,30)31)15-38-24-8-3-6-18-23(36-11-5-9-32-36)13-17(2)34-25(18)24/h3-13H,14-15H2,1-2H3.
What are the key properties of 1-[[4-chloro-6-methyl-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
1-[[4-chloro-6-methyl-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 539.95 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 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-pyrazol-1-ylquinolin-8-yl)oxymethyl]-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 45111848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).