1-[[5-chloro-4-[hydroxy-[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]methyl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one

C27H21ClF3N5O2 — CID 118692201

IUPAC1-[[5-chloro-4-[hydroxy-[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]methyl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
SMILESCc1cc(-c2ccnn2C)c2cccc(C(O)c3c(Cl)cncc3Cn3cccc(C(F)(F)F)c3=O)c2n1
InChIInChI=1S/C27H21ClF3N5O2/c1-15-11-19(22-8-9-33-35(22)2)17-5-3-6-18(24(17)34-15)25(37)23-16(12-32-13-21(23)28)14-36-10-4-7-20(26(36)38)27(29,30)31/h3-13,25,37H,14H2,1-2H3
InChIKeyHYFUAOYPOZPQCI-UHFFFAOYSA-N
MW539.95 g/mol
LogP5.30
Rot. Bonds5

About 1-[[5-chloro-4-[hydroxy-[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]methyl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one

1-[[5-chloro-4-[hydroxy-[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]methyl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 118692201) has the molecular formula C27H21ClF3N5O2 and a molecular weight of 539.95 g/mol. Its IUPAC name is 1-[[5-chloro-4-[hydroxy-[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]methyl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[[5-chloro-4-[hydroxy-[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]methyl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
PubChem CID118692201
Molecular FormulaC27H21ClF3N5O2
Molecular Weight539.95 g/mol
Exact Mass539.13
IUPAC Name1-[[5-chloro-4-[hydroxy-[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]methyl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
SMILESCc1cc(-c2ccnn2C)c2cccc(C(O)c3c(Cl)cncc3Cn3cccc(C(F)(F)F)c3=O)c2n1
InChIInChI=1S/C27H21ClF3N5O2/c1-15-11-19(22-8-9-33-35(22)2)17-5-3-6-18(24(17)34-15)25(37)23-16(12-32-13-21(23)28)14-36-10-4-7-20(26(36)38)27(29,30)31/h3-13,25,37H,14H2,1-2H3
InChIKeyHYFUAOYPOZPQCI-UHFFFAOYSA-N
XLogP5.30
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.95
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[[5-chloro-4-[hydroxy-[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]methyl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one with MolForge

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Related Compounds

1-[[4-chloro-1-hydroxy-3-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]pyridin-1-ium-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one;ethane
CID 145481019
1-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-N,N-dimethyl-2-oxopyridine-3-carboxamide
CID 59484112
5-chloro-1-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]pyridin-2-one
CID 59484559
1-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2-oxopyridine-4-carbonitrile
CID 59484131
8-[[3-chloro-5-(chloromethyl)-4-pyridinyl]methoxy]-2-methyl-4-(2-methylpyrazol-3-yl)quinoline
CID 67077254
[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]-(1,3-thiazol-2-yl)methanol
CID 59484341
1-[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]ethyl N,N-dimethylcarbamate
CID 59484225
1-[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]ethyl acetate
CID 59484174
N-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 59484539
2-methyl-N-[[5-methyl-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]propanamide
CID 59484079
1-[[3-[[4-(2-chloro-1,3-thiazol-4-yl)-2-methylquinolin-8-yl]oxymethyl]-4-methoxy-2-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one
CID 67078057
N-[[5-chloro-4-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 89229012

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-4-[hydroxy-[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]methyl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[[5-chloro-4-[hydroxy-[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]methyl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one (CID 118692201) is 1-[[5-chloro-4-[hydroxy-[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]methyl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[[5-chloro-4-[hydroxy-[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]methyl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[[5-chloro-4-[hydroxy-[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]methyl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one is Cc1cc(-c2ccnn2C)c2cccc(C(O)c3c(Cl)cncc3Cn3cccc(C(F)(F)F)c3=O)c2n1.
What is the InChIKey of 1-[[5-chloro-4-[hydroxy-[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]methyl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The InChIKey is HYFUAOYPOZPQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3N5O2/c1-15-11-19(22-8-9-33-35(22)2)17-5-3-6-18(24(17)34-15)25(37)23-16(12-32-13-21(23)28)14-36-10-4-7-20(26(36)38)27(29,30)31/h3-13,25,37H,14H2,1-2H3.
What are the key properties of 1-[[5-chloro-4-[hydroxy-[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]methyl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one?
1-[[5-chloro-4-[hydroxy-[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]methyl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 539.95 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-4-[hydroxy-[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]methyl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 118692201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).