5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]acetate;1-(2-oxopropyl)-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-7-one

C54H48F16N8O6 — CID 159292141

IUPAC5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]acetate;1-(2-oxopropyl)-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-7-one
SMILESCC(=O)Cn1nc(C(F)(F)F)c2c1C(=O)CCC2.CCOC(=O)Cn1nc(C(F)(F)F)c2c1C(F)(F)CCC2.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)CCC3)Cc2cc(F)cc(F)c2)ccc1F
InChIInChI=1S/C31H24F8N4O2.C12H13F5N2O2.C11H11F3N2O2/c32-19-10-16(11-20(33)14-19)9-18(26-22(4-2-8-41-26)17-5-6-25(34)24(13-17)29(40)45)12-21(44)15-43-28-23(3-1-7-30(28,35)36)27(42-43)31(37,38)39;1-2-21-8(20)6-19-10-7(4-3-5-11(10,13)14)9(18-19)12(15,16)17;1-6(17)5-16-9-7(3-2-4-8(9)18)10(15-16)11(12,13)14/h2,4-6,8,10-11,13-14,18H,1,3,7,9,12,15H2,(H2,40,45);2-6H2,1H3;2-5H2,1H3/t18-;;/m1../s1
InChIKeyLAGKPIRWMSDVJD-JPKZNVRTSA-N
MW1209.00 g/mol
LogP11.80
Rot. Bonds14

About 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]acetate;1-(2-oxopropyl)-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-7-one

5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]acetate;1-(2-oxopropyl)-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-7-one (PubChem CID 159292141) has the molecular formula C54H48F16N8O6 and a molecular weight of 1209.00 g/mol. Its IUPAC name is 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]acetate;1-(2-oxopropyl)-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-7-one.

Molecular Properties

Compound Name5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]acetate;1-(2-oxopropyl)-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-7-one
PubChem CID159292141
Molecular FormulaC54H48F16N8O6
Molecular Weight1209.00 g/mol
Exact Mass1208.34
IUPAC Name5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]acetate;1-(2-oxopropyl)-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-7-one
SMILESCC(=O)Cn1nc(C(F)(F)F)c2c1C(=O)CCC2.CCOC(=O)Cn1nc(C(F)(F)F)c2c1C(F)(F)CCC2.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)CCC3)Cc2cc(F)cc(F)c2)ccc1F
InChIInChI=1S/C31H24F8N4O2.C12H13F5N2O2.C11H11F3N2O2/c32-19-10-16(11-20(33)14-19)9-18(26-22(4-2-8-41-26)17-5-6-25(34)24(13-17)29(40)45)12-21(44)15-43-28-23(3-1-7-30(28,35)36)27(42-43)31(37,38)39;1-2-21-8(20)6-19-10-7(4-3-5-11(10,13)14)9(18-19)12(15,16)17;1-6(17)5-16-9-7(3-2-4-8(9)18)10(15-16)11(12,13)14/h2,4-6,8,10-11,13-14,18H,1,3,7,9,12,15H2,(H2,40,45);2-6H2,1H3;2-5H2,1H3/t18-;;/m1../s1
InChIKeyLAGKPIRWMSDVJD-JPKZNVRTSA-N
XLogP11.80
TPSA186.95 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001209.00
LogP ≤ 511.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]acetate;1-(2-oxopropyl)-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-7-one with MolForge

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Related Compounds

N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(morpholine-4-carbonyl)phenyl]pyridin-2-yl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 71187041
N-[2-(3,5-difluorophenyl)-1-[3-[3-(morpholine-4-carbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 71187042
ethyl 3-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate
CID 90162400
N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[3-(morpholine-4-carbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 90162543
5-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-formyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 146971195
5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-ethyl-4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 147312122
5-[2-[(2R)-5-[5-(difluoromethyl)-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 147389764
5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 147395856
5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[6,6-difluoro-3-(trifluoromethyl)-5,7-dihydro-4H-indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 147417233
tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
CID 147652304
5-[2-[(2R)-5-(5-acetyl-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 147785651
tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 148903401

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]acetate;1-(2-oxopropyl)-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-7-one?
The IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]acetate;1-(2-oxopropyl)-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-7-one (CID 159292141) is 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]acetate;1-(2-oxopropyl)-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-7-one.
What is the SMILES notation for 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]acetate;1-(2-oxopropyl)-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-7-one?
The canonical SMILES for 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]acetate;1-(2-oxopropyl)-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-7-one is CC(=O)Cn1nc(C(F)(F)F)c2c1C(=O)CCC2.CCOC(=O)Cn1nc(C(F)(F)F)c2c1C(F)(F)CCC2.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)CCC3)Cc2cc(F)cc(F)c2)ccc1F.
What is the InChIKey of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]acetate;1-(2-oxopropyl)-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-7-one?
The InChIKey is LAGKPIRWMSDVJD-JPKZNVRTSA-N. The full InChI is InChI=1S/C31H24F8N4O2.C12H13F5N2O2.C11H11F3N2O2/c32-19-10-16(11-20(33)14-19)9-18(26-22(4-2-8-41-26)17-5-6-25(34)24(13-17)29(40)45)12-21(44)15-43-28-23(3-1-7-30(28,35)36)27(42-43)31(37,38)39;1-2-21-8(20)6-19-10-7(4-3-5-11(10,13)14)9(18-19)12(15,16)17;1-6(17)5-16-9-7(3-2-4-8(9)18)10(15-16)11(12,13)14/h2,4-6,8,10-11,13-14,18H,1,3,7,9,12,15H2,(H2,40,45);2-6H2,1H3;2-5H2,1H3/t18-;;/m1../s1.
What are the key properties of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]acetate;1-(2-oxopropyl)-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-7-one?
5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]acetate;1-(2-oxopropyl)-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-7-one has a molecular weight of 1209.00 g/mol, XLogP of 11.80, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[7,7-difluoro-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-1-yl]acetate;1-(2-oxopropyl)-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-7-one is sourced from PubChem (CID 159292141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).