2-[4-[2,3-dimethyl-4-[(1R)-1-[(1S)-3-oxocyclopentyl]ethoxy]indazol-6-yl]pyrazol-1-yl]-2-methylpropanenitrile;(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one

C65H74F5N13O6 — CID 158244181

IUPAC2-[4-[2,3-dimethyl-4-[(1R)-1-[(1S)-3-oxocyclopentyl]ethoxy]indazol-6-yl]pyrazol-1-yl]-2-methylpropanenitrile;(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one
SMILESC[C@@H](Oc1cc(-c2cnn(CCC(F)(F)F)c2)cc2nn(C)c(F)c12)[C@H]1CCC(=O)C1.Cc1c2c(O[C@H](C)[C@H]3CCC(=O)C3)cc(-c3cnn(C(C)(C)C#N)c3)cc2nn1C.Cc1c2c(O[C@H](C)[C@H]3CCC(=O)C3)cc(-c3cnn(CCF)c3)cc2nn1C
InChIInChI=1S/C23H27N5O2.C21H22F4N4O2.C21H25FN4O2/c1-14-22-20(26-27(14)5)9-17(18-11-25-28(12-18)23(3,4)13-24)10-21(22)30-15(2)16-6-7-19(29)8-16;1-12(13-3-4-16(30)7-13)31-18-9-14(8-17-19(18)20(22)28(2)27-17)15-10-26-29(11-15)6-5-21(23,24)25;1-13-21-19(24-25(13)3)9-16(17-11-23-26(12-17)7-6-22)10-20(21)28-14(2)15-4-5-18(27)8-15/h9-12,15-16H,6-8H2,1-5H3;8-13H,3-7H2,1-2H3;9-12,14-15H,4-8H2,1-3H3/t15-,16+;12-,13+;14-,15+/m111/s1
InChIKeyGFXNGYHNWIYTFX-PWDNJNCSSA-N
MW1228.38 g/mol
LogP12.66
Rot. Bonds17

About 2-[4-[2,3-dimethyl-4-[(1R)-1-[(1S)-3-oxocyclopentyl]ethoxy]indazol-6-yl]pyrazol-1-yl]-2-methylpropanenitrile;(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one

2-[4-[2,3-dimethyl-4-[(1R)-1-[(1S)-3-oxocyclopentyl]ethoxy]indazol-6-yl]pyrazol-1-yl]-2-methylpropanenitrile;(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one (PubChem CID 158244181) has the molecular formula C65H74F5N13O6 and a molecular weight of 1228.38 g/mol. Its IUPAC name is 2-[4-[2,3-dimethyl-4-[(1R)-1-[(1S)-3-oxocyclopentyl]ethoxy]indazol-6-yl]pyrazol-1-yl]-2-methylpropanenitrile;(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one.

Molecular Properties

Compound Name2-[4-[2,3-dimethyl-4-[(1R)-1-[(1S)-3-oxocyclopentyl]ethoxy]indazol-6-yl]pyrazol-1-yl]-2-methylpropanenitrile;(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one
PubChem CID158244181
Molecular FormulaC65H74F5N13O6
Molecular Weight1228.38 g/mol
Exact Mass1227.58
IUPAC Name2-[4-[2,3-dimethyl-4-[(1R)-1-[(1S)-3-oxocyclopentyl]ethoxy]indazol-6-yl]pyrazol-1-yl]-2-methylpropanenitrile;(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one
SMILESC[C@@H](Oc1cc(-c2cnn(CCC(F)(F)F)c2)cc2nn(C)c(F)c12)[C@H]1CCC(=O)C1.Cc1c2c(O[C@H](C)[C@H]3CCC(=O)C3)cc(-c3cnn(C(C)(C)C#N)c3)cc2nn1C.Cc1c2c(O[C@H](C)[C@H]3CCC(=O)C3)cc(-c3cnn(CCF)c3)cc2nn1C
InChIInChI=1S/C23H27N5O2.C21H22F4N4O2.C21H25FN4O2/c1-14-22-20(26-27(14)5)9-17(18-11-25-28(12-18)23(3,4)13-24)10-21(22)30-15(2)16-6-7-19(29)8-16;1-12(13-3-4-16(30)7-13)31-18-9-14(8-17-19(18)20(22)28(2)27-17)15-10-26-29(11-15)6-5-21(23,24)25;1-13-21-19(24-25(13)3)9-16(17-11-23-26(12-17)7-6-22)10-20(21)28-14(2)15-4-5-18(27)8-15/h9-12,15-16H,6-8H2,1-5H3;8-13H,3-7H2,1-2H3;9-12,14-15H,4-8H2,1-3H3/t15-,16+;12-,13+;14-,15+/m111/s1
InChIKeyGFXNGYHNWIYTFX-PWDNJNCSSA-N
XLogP12.66
TPSA209.61 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001228.38
LogP ≤ 512.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze 2-[4-[2,3-dimethyl-4-[(1R)-1-[(1S)-3-oxocyclopentyl]ethoxy]indazol-6-yl]pyrazol-1-yl]-2-methylpropanenitrile;(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,3-dimethyl-4-[(1R)-1-[(1S)-3-oxocyclopentyl]ethoxy]indazol-6-yl]pyrazol-1-yl]-2-methylpropanenitrile;(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one?
The IUPAC name of 2-[4-[2,3-dimethyl-4-[(1R)-1-[(1S)-3-oxocyclopentyl]ethoxy]indazol-6-yl]pyrazol-1-yl]-2-methylpropanenitrile;(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one (CID 158244181) is 2-[4-[2,3-dimethyl-4-[(1R)-1-[(1S)-3-oxocyclopentyl]ethoxy]indazol-6-yl]pyrazol-1-yl]-2-methylpropanenitrile;(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one.
What is the SMILES notation for 2-[4-[2,3-dimethyl-4-[(1R)-1-[(1S)-3-oxocyclopentyl]ethoxy]indazol-6-yl]pyrazol-1-yl]-2-methylpropanenitrile;(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one?
The canonical SMILES for 2-[4-[2,3-dimethyl-4-[(1R)-1-[(1S)-3-oxocyclopentyl]ethoxy]indazol-6-yl]pyrazol-1-yl]-2-methylpropanenitrile;(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one is C[C@@H](Oc1cc(-c2cnn(CCC(F)(F)F)c2)cc2nn(C)c(F)c12)[C@H]1CCC(=O)C1.Cc1c2c(O[C@H](C)[C@H]3CCC(=O)C3)cc(-c3cnn(C(C)(C)C#N)c3)cc2nn1C.Cc1c2c(O[C@H](C)[C@H]3CCC(=O)C3)cc(-c3cnn(CCF)c3)cc2nn1C.
What is the InChIKey of 2-[4-[2,3-dimethyl-4-[(1R)-1-[(1S)-3-oxocyclopentyl]ethoxy]indazol-6-yl]pyrazol-1-yl]-2-methylpropanenitrile;(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one?
The InChIKey is GFXNGYHNWIYTFX-PWDNJNCSSA-N. The full InChI is InChI=1S/C23H27N5O2.C21H22F4N4O2.C21H25FN4O2/c1-14-22-20(26-27(14)5)9-17(18-11-25-28(12-18)23(3,4)13-24)10-21(22)30-15(2)16-6-7-19(29)8-16;1-12(13-3-4-16(30)7-13)31-18-9-14(8-17-19(18)20(22)28(2)27-17)15-10-26-29(11-15)6-5-21(23,24)25;1-13-21-19(24-25(13)3)9-16(17-11-23-26(12-17)7-6-22)10-20(21)28-14(2)15-4-5-18(27)8-15/h9-12,15-16H,6-8H2,1-5H3;8-13H,3-7H2,1-2H3;9-12,14-15H,4-8H2,1-3H3/t15-,16+;12-,13+;14-,15+/m111/s1.
What are the key properties of 2-[4-[2,3-dimethyl-4-[(1R)-1-[(1S)-3-oxocyclopentyl]ethoxy]indazol-6-yl]pyrazol-1-yl]-2-methylpropanenitrile;(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one?
2-[4-[2,3-dimethyl-4-[(1R)-1-[(1S)-3-oxocyclopentyl]ethoxy]indazol-6-yl]pyrazol-1-yl]-2-methylpropanenitrile;(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one has a molecular weight of 1228.38 g/mol, XLogP of 12.66, 17 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,3-dimethyl-4-[(1R)-1-[(1S)-3-oxocyclopentyl]ethoxy]indazol-6-yl]pyrazol-1-yl]-2-methylpropanenitrile;(3S)-3-[(1R)-1-[6-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3-dimethylindazol-4-yl]oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[3-fluoro-2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]indazol-4-yl]oxyethyl]cyclopentan-1-one is sourced from PubChem (CID 158244181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).