3-(4-chloro-5-methyl-2-pyridinyl)-1-[4-[2-(3,4-dihydro-2H-pyrrol-5-yl)ethyl]-6-[4-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]butan-1-one

C28H26ClF4N3O — CID 153099805

IUPAC3-(4-chloro-5-methyl-2-pyridinyl)-1-[4-[2-(3,4-dihydro-2H-pyrrol-5-yl)ethyl]-6-[4-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]butan-1-one
SMILESCc1cnc(C(C)CC(=O)c2cc(CCC3=NCCC3)cc(-c3ccc(F)cc3C(F)(F)F)n2)cc1Cl
InChIInChI=1S/C28H26ClF4N3O/c1-16(24-14-23(29)17(2)15-35-24)10-27(37)26-12-18(5-7-20-4-3-9-34-20)11-25(36-26)21-8-6-19(30)13-22(21)28(31,32)33/h6,8,11-16H,3-5,7,9-10H2,1-2H3
InChIKeyVQVJRYGVRBNNDT-UHFFFAOYSA-N
MW531.98 g/mol
LogP7.81
Rot. Bonds8

About 3-(4-chloro-5-methyl-2-pyridinyl)-1-[4-[2-(3,4-dihydro-2H-pyrrol-5-yl)ethyl]-6-[4-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]butan-1-one

3-(4-chloro-5-methyl-2-pyridinyl)-1-[4-[2-(3,4-dihydro-2H-pyrrol-5-yl)ethyl]-6-[4-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]butan-1-one (PubChem CID 153099805) has the molecular formula C28H26ClF4N3O and a molecular weight of 531.98 g/mol. Its IUPAC name is 3-(4-chloro-5-methyl-2-pyridinyl)-1-[4-[2-(3,4-dihydro-2H-pyrrol-5-yl)ethyl]-6-[4-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]butan-1-one.

Molecular Properties

Compound Name3-(4-chloro-5-methyl-2-pyridinyl)-1-[4-[2-(3,4-dihydro-2H-pyrrol-5-yl)ethyl]-6-[4-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]butan-1-one
PubChem CID153099805
Molecular FormulaC28H26ClF4N3O
Molecular Weight531.98 g/mol
Exact Mass531.17
IUPAC Name3-(4-chloro-5-methyl-2-pyridinyl)-1-[4-[2-(3,4-dihydro-2H-pyrrol-5-yl)ethyl]-6-[4-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]butan-1-one
SMILESCc1cnc(C(C)CC(=O)c2cc(CCC3=NCCC3)cc(-c3ccc(F)cc3C(F)(F)F)n2)cc1Cl
InChIInChI=1S/C28H26ClF4N3O/c1-16(24-14-23(29)17(2)15-35-24)10-27(37)26-12-18(5-7-20-4-3-9-34-20)11-25(36-26)21-8-6-19(30)13-22(21)28(31,32)33/h6,8,11-16H,3-5,7,9-10H2,1-2H3
InChIKeyVQVJRYGVRBNNDT-UHFFFAOYSA-N
XLogP7.81
TPSA55.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.98
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(4-chloro-5-methyl-2-pyridinyl)-1-[4-[2-(3,4-dihydro-2H-pyrrol-5-yl)ethyl]-6-[4-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]butan-1-one with MolForge

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Related Compounds

N-(4'-fluorobutyrophenone)-4-(4-chlorophenyl)pyridinium
CID 9975463
MR-20492
CID 9819080
2-(4-Chlorobenzoyl)pyridine
CID 80594
(Z)-6-(4-chlorophenyl)-7-(pyridin-3-ylmethylene)-6,7-dihydroindolizin-8(5H)-one
CID 10019821
2-Benzoyl-3-chloro-5-(trifluoromethyl)pyridine
CID 1483143
(R)-7-((4-o-tolylpiperidin-1-yl)methyl)-5,6,7,8-tetrahydrocyclohepta[b]pyridin-9-one
CID 24894652
Isoquinolin-1-yl-[2-(trifluoromethyl)phenyl]methanone
CID 45271747
[2-[6-(3-Chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 56660086
[3-Chloro-5-(trifluoromethyl)-2-pyridinyl](3-pyridinyl)methanone
CID 1478939
(2-Chlorophenyl)(pyridin-2-yl)methanone
CID 137164
5-Chloro-4-(4-fluoro-benzyl)-pyridine-2-carboxylic acid ((S)-2,2,2-trifluoro-1-pyridin-3-yl-ethyl)-amide
CID 76282970
2-Chloro-N-methyl-N-(4-o-tolyl-pyridin-3-yl)-6-trifluoromethyl-isonicotinamide
CID 86670781

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5-methyl-2-pyridinyl)-1-[4-[2-(3,4-dihydro-2H-pyrrol-5-yl)ethyl]-6-[4-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]butan-1-one?
The IUPAC name of 3-(4-chloro-5-methyl-2-pyridinyl)-1-[4-[2-(3,4-dihydro-2H-pyrrol-5-yl)ethyl]-6-[4-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]butan-1-one (CID 153099805) is 3-(4-chloro-5-methyl-2-pyridinyl)-1-[4-[2-(3,4-dihydro-2H-pyrrol-5-yl)ethyl]-6-[4-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]butan-1-one.
What is the SMILES notation for 3-(4-chloro-5-methyl-2-pyridinyl)-1-[4-[2-(3,4-dihydro-2H-pyrrol-5-yl)ethyl]-6-[4-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]butan-1-one?
The canonical SMILES for 3-(4-chloro-5-methyl-2-pyridinyl)-1-[4-[2-(3,4-dihydro-2H-pyrrol-5-yl)ethyl]-6-[4-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]butan-1-one is Cc1cnc(C(C)CC(=O)c2cc(CCC3=NCCC3)cc(-c3ccc(F)cc3C(F)(F)F)n2)cc1Cl.
What is the InChIKey of 3-(4-chloro-5-methyl-2-pyridinyl)-1-[4-[2-(3,4-dihydro-2H-pyrrol-5-yl)ethyl]-6-[4-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]butan-1-one?
The InChIKey is VQVJRYGVRBNNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF4N3O/c1-16(24-14-23(29)17(2)15-35-24)10-27(37)26-12-18(5-7-20-4-3-9-34-20)11-25(36-26)21-8-6-19(30)13-22(21)28(31,32)33/h6,8,11-16H,3-5,7,9-10H2,1-2H3.
What are the key properties of 3-(4-chloro-5-methyl-2-pyridinyl)-1-[4-[2-(3,4-dihydro-2H-pyrrol-5-yl)ethyl]-6-[4-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]butan-1-one?
3-(4-chloro-5-methyl-2-pyridinyl)-1-[4-[2-(3,4-dihydro-2H-pyrrol-5-yl)ethyl]-6-[4-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]butan-1-one has a molecular weight of 531.98 g/mol, XLogP of 7.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-5-methyl-2-pyridinyl)-1-[4-[2-(3,4-dihydro-2H-pyrrol-5-yl)ethyl]-6-[4-fluoro-2-(trifluoromethyl)phenyl]-2-pyridinyl]butan-1-one is sourced from PubChem (CID 153099805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).