7-methyl-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one

C21H16F6N4O2 — CID 88573839

IUPAC7-methyl-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one
SMILESCc1cc(-c2cncc(OCC(F)(F)F)c2)cc2c1C(=O)N(c1cnn(CC(F)(F)F)c1)C2
InChIInChI=1S/C21H16F6N4O2/c1-12-2-13(14-4-17(7-28-5-14)33-11-21(25,26)27)3-15-8-31(19(32)18(12)15)16-6-29-30(9-16)10-20(22,23)24/h2-7,9H,8,10-11H2,1H3
InChIKeyYLPJMACDJCLGDD-UHFFFAOYSA-N
MW470.37 g/mol
LogP4.92
Rot. Bonds5

About 7-methyl-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one

7-methyl-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one (PubChem CID 88573839) has the molecular formula C21H16F6N4O2 and a molecular weight of 470.37 g/mol. Its IUPAC name is 7-methyl-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-methyl-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one
PubChem CID88573839
Molecular FormulaC21H16F6N4O2
Molecular Weight470.37 g/mol
Exact Mass470.12
IUPAC Name7-methyl-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one
SMILESCc1cc(-c2cncc(OCC(F)(F)F)c2)cc2c1C(=O)N(c1cnn(CC(F)(F)F)c1)C2
InChIInChI=1S/C21H16F6N4O2/c1-12-2-13(14-4-17(7-28-5-14)33-11-21(25,26)27)3-15-8-31(19(32)18(12)15)16-6-29-30(9-16)10-20(22,23)24/h2-7,9H,8,10-11H2,1H3
InChIKeyYLPJMACDJCLGDD-UHFFFAOYSA-N
XLogP4.92
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.37
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[5-methoxy-6-(2-methoxyethoxy)-3-pyridinyl]-7-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one
CID 53327313
6-chloro-4-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 86661971
4-methyl-2-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 88573833
2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-7-methoxy-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 88570873
(3S,4R)-3-hydroxy-2'-(5-methoxy-3-pyridinyl)-4,4'-dimethyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[cyclopentane-1,7'-pyrrolo[3,4-b]pyridine]-5'-one
CID 134423807
3-hydroxy-2'-(5-methoxy-3-pyridinyl)-4,4'-dimethyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[cyclopentane-1,7'-pyrrolo[3,4-b]pyridine]-5'-one
CID 123718641
2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridine-5,7-diol
CID 137119279
4-(azetidin-1-yl)-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 53327318
2-(5-methoxy-3-pyridinyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[5H-pyrrolo[3,4-b]pyridine-7,3'-oxolane]-5-ol
CID 162618171
3-(azetidin-1-yl)-5-(2,2,2-trifluoroethoxy)pyridine
CID 171552910
N,N-dimethyl-1-[5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]-3-pyridinyl]methanesulfonamide
CID 158464866
3-methylsulfonyl-5-(2,2,2-trifluoroethoxy)pyridine
CID 162401320

Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one?
The IUPAC name of 7-methyl-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one (CID 88573839) is 7-methyl-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 7-methyl-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 7-methyl-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one is Cc1cc(-c2cncc(OCC(F)(F)F)c2)cc2c1C(=O)N(c1cnn(CC(F)(F)F)c1)C2.
What is the InChIKey of 7-methyl-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one?
The InChIKey is YLPJMACDJCLGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N4O2/c1-12-2-13(14-4-17(7-28-5-14)33-11-21(25,26)27)3-15-8-31(19(32)18(12)15)16-6-29-30(9-16)10-20(22,23)24/h2-7,9H,8,10-11H2,1H3.
What are the key properties of 7-methyl-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one?
7-methyl-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one has a molecular weight of 470.37 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-[5-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 88573839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).