5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetate;2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetic acid

C53H37F15N8O6 — CID 159854787

IUPAC5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetate;2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetic acid
SMILESCCOC(=O)Cn1nc(C(F)(F)F)c2cc(F)ccc21.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3cc(F)ccc32)Cc2cc(F)cc(F)c2)ccc1F.O=C(O)Cn1nc(C(F)(F)F)c2cc(F)ccc21
InChIInChI=1S/C31H21F7N4O2.C12H10F4N2O2.C10H6F4N2O2/c32-19-4-6-27-25(14-19)29(31(36,37)38)41-42(27)15-22(43)11-18(8-16-9-20(33)13-21(34)10-16)28-23(2-1-7-40-28)17-3-5-26(35)24(12-17)30(39)44;1-2-20-10(19)6-18-9-4-3-7(13)5-8(9)11(17-18)12(14,15)16;11-5-1-2-7-6(3-5)9(10(12,13)14)15-16(7)4-8(17)18/h1-7,9-10,12-14,18H,8,11,15H2,(H2,39,44);3-5H,2,6H2,1H3;1-3H,4H2,(H,17,18)/t18-;;/m1../s1
InChIKeyNQJRAQOOUMTILJ-JPKZNVRTSA-N
MW1166.90 g/mol
LogP11.79
Rot. Bonds14

About 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetate;2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetic acid

5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetate;2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetic acid (PubChem CID 159854787) has the molecular formula C53H37F15N8O6 and a molecular weight of 1166.90 g/mol. Its IUPAC name is 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetate;2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetic acid.

Molecular Properties

Compound Name5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetate;2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetic acid
PubChem CID159854787
Molecular FormulaC53H37F15N8O6
Molecular Weight1166.90 g/mol
Exact Mass1166.26
IUPAC Name5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetate;2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetic acid
SMILESCCOC(=O)Cn1nc(C(F)(F)F)c2cc(F)ccc21.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3cc(F)ccc32)Cc2cc(F)cc(F)c2)ccc1F.O=C(O)Cn1nc(C(F)(F)F)c2cc(F)ccc21
InChIInChI=1S/C31H21F7N4O2.C12H10F4N2O2.C10H6F4N2O2/c32-19-4-6-27-25(14-19)29(31(36,37)38)41-42(27)15-22(43)11-18(8-16-9-20(33)13-21(34)10-16)28-23(2-1-7-40-28)17-3-5-26(35)24(12-17)30(39)44;1-2-20-10(19)6-18-9-4-3-7(13)5-8(9)11(17-18)12(14,15)16;11-5-1-2-7-6(3-5)9(10(12,13)14)15-16(7)4-8(17)18/h1-7,9-10,12-14,18H,8,11,15H2,(H2,39,44);3-5H,2,6H2,1H3;1-3H,4H2,(H,17,18)/t18-;;/m1../s1
InChIKeyNQJRAQOOUMTILJ-JPKZNVRTSA-N
XLogP11.79
TPSA190.11 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001166.90
LogP ≤ 511.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetate;2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetate;2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetic acid?
The IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetate;2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetic acid (CID 159854787) is 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetate;2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetic acid.
What is the SMILES notation for 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetate;2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetic acid?
The canonical SMILES for 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetate;2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetic acid is CCOC(=O)Cn1nc(C(F)(F)F)c2cc(F)ccc21.NC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3cc(F)ccc32)Cc2cc(F)cc(F)c2)ccc1F.O=C(O)Cn1nc(C(F)(F)F)c2cc(F)ccc21.
What is the InChIKey of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetate;2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetic acid?
The InChIKey is NQJRAQOOUMTILJ-JPKZNVRTSA-N. The full InChI is InChI=1S/C31H21F7N4O2.C12H10F4N2O2.C10H6F4N2O2/c32-19-4-6-27-25(14-19)29(31(36,37)38)41-42(27)15-22(43)11-18(8-16-9-20(33)13-21(34)10-16)28-23(2-1-7-40-28)17-3-5-26(35)24(12-17)30(39)44;1-2-20-10(19)6-18-9-4-3-7(13)5-8(9)11(17-18)12(14,15)16;11-5-1-2-7-6(3-5)9(10(12,13)14)15-16(7)4-8(17)18/h1-7,9-10,12-14,18H,8,11,15H2,(H2,39,44);3-5H,2,6H2,1H3;1-3H,4H2,(H,17,18)/t18-;;/m1../s1.
What are the key properties of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetate;2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetic acid?
5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetate;2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetic acid has a molecular weight of 1166.90 g/mol, XLogP of 11.79, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetate;2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetic acid is sourced from PubChem (CID 159854787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).