5-[(E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]ethenyl]-3-fluoro-2H-indazole

C33H33ClF4N4O — CID 122631774

IUPAC5-[(E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]ethenyl]-3-fluoro-2H-indazole
SMILESCC[C@@H]1CCN(CCOc2ccc(/C(=C(\c3ncc(C(F)(F)F)cc3Cl)C3CCC3)c3ccc4n[nH]c(F)c4c3)cc2)C1
InChIInChI=1S/C33H33ClF4N4O/c1-2-20-12-13-42(19-20)14-15-43-25-9-6-22(7-10-25)29(23-8-11-28-26(16-23)32(35)41-40-28)30(21-4-3-5-21)31-27(34)17-24(18-39-31)33(36,37)38/h6-11,16-18,20-21H,2-5,12-15,19H2,1H3,(H,40,41)/b30-29+/t20-/m1/s1
InChIKeyDSKSXQRAUGEEEK-BKWYIPCTSA-N
MW613.10 g/mol
LogP8.64
Rot. Bonds9

About 5-[(E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]ethenyl]-3-fluoro-2H-indazole

5-[(E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]ethenyl]-3-fluoro-2H-indazole (PubChem CID 122631774) has the molecular formula C33H33ClF4N4O and a molecular weight of 613.10 g/mol. Its IUPAC name is 5-[(E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]ethenyl]-3-fluoro-2H-indazole.

Molecular Properties

Compound Name5-[(E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]ethenyl]-3-fluoro-2H-indazole
PubChem CID122631774
Molecular FormulaC33H33ClF4N4O
Molecular Weight613.10 g/mol
Exact Mass612.23
IUPAC Name5-[(E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]ethenyl]-3-fluoro-2H-indazole
SMILESCC[C@@H]1CCN(CCOc2ccc(/C(=C(\c3ncc(C(F)(F)F)cc3Cl)C3CCC3)c3ccc4n[nH]c(F)c4c3)cc2)C1
InChIInChI=1S/C33H33ClF4N4O/c1-2-20-12-13-42(19-20)14-15-43-25-9-6-22(7-10-25)29(23-8-11-28-26(16-23)32(35)41-40-28)30(21-4-3-5-21)31-27(34)17-24(18-39-31)33(36,37)38/h6-11,16-18,20-21H,2-5,12-15,19H2,1H3,(H,40,41)/b30-29+/t20-/m1/s1
InChIKeyDSKSXQRAUGEEEK-BKWYIPCTSA-N
XLogP8.64
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.10
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]ethenyl]-3-fluoro-2H-indazole with MolForge

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Related Compounds

5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-chloro-1H-indazole
CID 23647431
5-{5-[(2S)-2-amino-3-(2-chlorophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 10475646
5-{5-[(2S)-2-amino-3-(3,5-dichlorophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731495
5-{5-[(2S)-2-amino-3-(4-fluoro-3-methylphenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731501
5-{5-[(2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731505
5-{5-[(2S)-2-amino-3-(3-fluorophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731988
5-{5-[(2S)-2-amino-3-(2,4-difluorophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731989
5-{5-[(2S)-2-amino-3-(2,4,6-trifluorophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731990
5-{5-[(2S)-2-amino-3-(3-chlorophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16731991
5-{5-[(2S)-2-amino-3-(4-chloro-3-fluorophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16732132
5-{5-[(2S)-2-amino-3-[3-(trifluoromethyl)phenyl]propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16732279
5-{5-[(2S)-2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propoxy]pyridin-3-yl}-3-methyl-1H-indazole
CID 16732414

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]ethenyl]-3-fluoro-2H-indazole?
The IUPAC name of 5-[(E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]ethenyl]-3-fluoro-2H-indazole (CID 122631774) is 5-[(E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]ethenyl]-3-fluoro-2H-indazole.
What is the SMILES notation for 5-[(E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]ethenyl]-3-fluoro-2H-indazole?
The canonical SMILES for 5-[(E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]ethenyl]-3-fluoro-2H-indazole is CC[C@@H]1CCN(CCOc2ccc(/C(=C(\c3ncc(C(F)(F)F)cc3Cl)C3CCC3)c3ccc4n[nH]c(F)c4c3)cc2)C1.
What is the InChIKey of 5-[(E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]ethenyl]-3-fluoro-2H-indazole?
The InChIKey is DSKSXQRAUGEEEK-BKWYIPCTSA-N. The full InChI is InChI=1S/C33H33ClF4N4O/c1-2-20-12-13-42(19-20)14-15-43-25-9-6-22(7-10-25)29(23-8-11-28-26(16-23)32(35)41-40-28)30(21-4-3-5-21)31-27(34)17-24(18-39-31)33(36,37)38/h6-11,16-18,20-21H,2-5,12-15,19H2,1H3,(H,40,41)/b30-29+/t20-/m1/s1.
What are the key properties of 5-[(E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]ethenyl]-3-fluoro-2H-indazole?
5-[(E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]ethenyl]-3-fluoro-2H-indazole has a molecular weight of 613.10 g/mol, XLogP of 8.64, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyclobutyl-1-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]ethenyl]-3-fluoro-2H-indazole is sourced from PubChem (CID 122631774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).