1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[3-(1-methylpyrazol-4-yl)-1H-isoindol-5-yl]pyridin-2-one

C25H18F4N4O — CID 158547244

IUPAC1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[3-(1-methylpyrazol-4-yl)-1H-isoindol-5-yl]pyridin-2-one
SMILESCn1cc(C2=NCc3ccc(-c4ccn(Cc5cc(F)cc(C(F)(F)F)c5)c(=O)c4)cc32)cn1
InChIInChI=1S/C25H18F4N4O/c1-32-14-19(12-31-32)24-22-8-16(2-3-18(22)11-30-24)17-4-5-33(23(34)9-17)13-15-6-20(25(27,28)29)10-21(26)7-15/h2-10,12,14H,11,13H2,1H3
InChIKeyHPGSPYACJJQWNK-UHFFFAOYSA-N
MW466.44 g/mol
LogP4.81
Rot. Bonds4

About 1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[3-(1-methylpyrazol-4-yl)-1H-isoindol-5-yl]pyridin-2-one

1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[3-(1-methylpyrazol-4-yl)-1H-isoindol-5-yl]pyridin-2-one (PubChem CID 158547244) has the molecular formula C25H18F4N4O and a molecular weight of 466.44 g/mol. Its IUPAC name is 1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[3-(1-methylpyrazol-4-yl)-1H-isoindol-5-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[3-(1-methylpyrazol-4-yl)-1H-isoindol-5-yl]pyridin-2-one
PubChem CID158547244
Molecular FormulaC25H18F4N4O
Molecular Weight466.44 g/mol
Exact Mass466.14
IUPAC Name1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[3-(1-methylpyrazol-4-yl)-1H-isoindol-5-yl]pyridin-2-one
SMILESCn1cc(C2=NCc3ccc(-c4ccn(Cc5cc(F)cc(C(F)(F)F)c5)c(=O)c4)cc32)cn1
InChIInChI=1S/C25H18F4N4O/c1-32-14-19(12-31-32)24-22-8-16(2-3-18(22)11-30-24)17-4-5-33(23(34)9-17)13-15-6-20(25(27,28)29)10-21(26)7-15/h2-10,12,14H,11,13H2,1H3
InChIKeyHPGSPYACJJQWNK-UHFFFAOYSA-N
XLogP4.81
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-bromo-5-fluorophenyl)methyl]-4-[3-(1-methylpyrazol-4-yl)-1H-isoindol-5-yl]pyridin-2-one
CID 158889981
1-[(3-chloro-4-fluorophenyl)methyl]-4-[3-(1-methylpyrazol-4-yl)-1H-isoindol-5-yl]pyridin-2-one
CID 158095517
4-[3-(4-fluorophenyl)-1H-isoindol-5-yl]-1-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyridin-2-one
CID 157195092
4-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-1-[(2-methyl-4-pyridinyl)methyl]pyridin-2-one
CID 158837194
1-[(3-chloro-4-fluorophenyl)methyl]-4-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]pyridin-2-one
CID 158687488
3-iodo-5-(1-methylpyrazol-4-yl)-1H-isoindole
CID 157423852
3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-isoindole
CID 157070683
1-[4-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 159477110
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 82882472
2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)phenol
CID 172879520
6-fluoro-3-[2-(3-fluoroazetidin-1-yl)-4-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-isoindole
CID 147132055
1-ethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]piperazine
CID 118088070

Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[3-(1-methylpyrazol-4-yl)-1H-isoindol-5-yl]pyridin-2-one?
The IUPAC name of 1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[3-(1-methylpyrazol-4-yl)-1H-isoindol-5-yl]pyridin-2-one (CID 158547244) is 1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[3-(1-methylpyrazol-4-yl)-1H-isoindol-5-yl]pyridin-2-one.
What is the SMILES notation for 1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[3-(1-methylpyrazol-4-yl)-1H-isoindol-5-yl]pyridin-2-one?
The canonical SMILES for 1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[3-(1-methylpyrazol-4-yl)-1H-isoindol-5-yl]pyridin-2-one is Cn1cc(C2=NCc3ccc(-c4ccn(Cc5cc(F)cc(C(F)(F)F)c5)c(=O)c4)cc32)cn1.
What is the InChIKey of 1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[3-(1-methylpyrazol-4-yl)-1H-isoindol-5-yl]pyridin-2-one?
The InChIKey is HPGSPYACJJQWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N4O/c1-32-14-19(12-31-32)24-22-8-16(2-3-18(22)11-30-24)17-4-5-33(23(34)9-17)13-15-6-20(25(27,28)29)10-21(26)7-15/h2-10,12,14H,11,13H2,1H3.
What are the key properties of 1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[3-(1-methylpyrazol-4-yl)-1H-isoindol-5-yl]pyridin-2-one?
1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[3-(1-methylpyrazol-4-yl)-1H-isoindol-5-yl]pyridin-2-one has a molecular weight of 466.44 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[3-(1-methylpyrazol-4-yl)-1H-isoindol-5-yl]pyridin-2-one is sourced from PubChem (CID 158547244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).