5-[6-(3-carbamoyl-4-fluorophenyl)-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C37H25F11N6O3 — CID 162571523

IUPAC5-[6-(3-carbamoyl-4-fluorophenyl)-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2ccc(-c3ccc(F)c(C(N)=O)c3)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)CCC4(F)F)n2)ccc1F
InChIInChI=1S/C37H25F11N6O3/c38-19-9-16(10-20(39)14-19)11-27(51-28(55)15-54-32-29(31(53-54)37(46,47)48)35(42,43)7-8-36(32,44)45)30-21(17-1-4-24(40)22(12-17)33(49)56)3-6-26(52-30)18-2-5-25(41)23(13-18)34(50)57/h1-6,9-10,12-14,27H,7-8,11,15H2,(H2,49,56)(H2,50,57)(H,51,55)/t27-/m0/s1
InChIKeyFJTQCOVMDTVDIJ-MHZLTWQESA-N
MW810.62 g/mol
LogP7.46
Rot. Bonds10

About 5-[6-(3-carbamoyl-4-fluorophenyl)-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[6-(3-carbamoyl-4-fluorophenyl)-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 162571523) has the molecular formula C37H25F11N6O3 and a molecular weight of 810.62 g/mol. Its IUPAC name is 5-[6-(3-carbamoyl-4-fluorophenyl)-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[6-(3-carbamoyl-4-fluorophenyl)-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID162571523
Molecular FormulaC37H25F11N6O3
Molecular Weight810.62 g/mol
Exact Mass810.18
IUPAC Name5-[6-(3-carbamoyl-4-fluorophenyl)-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2ccc(-c3ccc(F)c(C(N)=O)c3)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)CCC4(F)F)n2)ccc1F
InChIInChI=1S/C37H25F11N6O3/c38-19-9-16(10-20(39)14-19)11-27(51-28(55)15-54-32-29(31(53-54)37(46,47)48)35(42,43)7-8-36(32,44)45)30-21(17-1-4-24(40)22(12-17)33(49)56)3-6-26(52-30)18-2-5-25(41)23(13-18)34(50)57/h1-6,9-10,12-14,27H,7-8,11,15H2,(H2,49,56)(H2,50,57)(H,51,55)/t27-/m0/s1
InChIKeyFJTQCOVMDTVDIJ-MHZLTWQESA-N
XLogP7.46
TPSA145.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.62
LogP ≤ 57.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[6-(3-carbamoyl-4-fluorophenyl)-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide with MolForge

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Related Compounds

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 86719820
5-[2-[2-(3,5-difluorophenyl)-1-[[2-[4,4-difluoro-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 90150204
5-[2-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 90150353
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4,4-difluoro-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 89351003
5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 162575647
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 86719784
5-[2-(cyclopropylmethylamino)-4-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide
CID 90281384
5-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(1H-pyrazol-4-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide
CID 166910493
5-[5-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide
CID 166911369
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-methylidene-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 89369987
5-[5-[2-(3,5-difluorophenyl)-1-[[2-[6,6-difluoro-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-2-(4-pyridin-4-ylpiperazin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]-2-fluorobenzamide
CID 166910436
5-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-2-isocyano-[1,3]oxazolo[5,4-b]pyridin-6-yl]-2-fluorobenzamide
CID 167342848

Frequently Asked Questions

What is the IUPAC name of 5-[6-(3-carbamoyl-4-fluorophenyl)-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[6-(3-carbamoyl-4-fluorophenyl)-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 162571523) is 5-[6-(3-carbamoyl-4-fluorophenyl)-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[6-(3-carbamoyl-4-fluorophenyl)-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[6-(3-carbamoyl-4-fluorophenyl)-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2ccc(-c3ccc(F)c(C(N)=O)c3)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)CCC4(F)F)n2)ccc1F.
What is the InChIKey of 5-[6-(3-carbamoyl-4-fluorophenyl)-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is FJTQCOVMDTVDIJ-MHZLTWQESA-N. The full InChI is InChI=1S/C37H25F11N6O3/c38-19-9-16(10-20(39)14-19)11-27(51-28(55)15-54-32-29(31(53-54)37(46,47)48)35(42,43)7-8-36(32,44)45)30-21(17-1-4-24(40)22(12-17)33(49)56)3-6-26(52-30)18-2-5-25(41)23(13-18)34(50)57/h1-6,9-10,12-14,27H,7-8,11,15H2,(H2,49,56)(H2,50,57)(H,51,55)/t27-/m0/s1.
What are the key properties of 5-[6-(3-carbamoyl-4-fluorophenyl)-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[6-(3-carbamoyl-4-fluorophenyl)-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 810.62 g/mol, XLogP of 7.46, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3-carbamoyl-4-fluorophenyl)-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 162571523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).