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

C38H25F9N6O4 — CID 90281315

IUPAC5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cc(N3C(=O)c4ccccc4C3=O)cnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)ccc1F
InChIInChI=1S/C38H25F9N6O4/c39-19-9-17(10-20(40)13-19)11-27(50-28(54)16-52-32-29(31(51-52)33(42)43)37(44,45)7-8-38(32,46)47)30-24(18-5-6-26(41)25(12-18)34(48)55)14-21(15-49-30)53-35(56)22-3-1-2-4-23(22)36(53)57/h1-6,9-10,12-15,27,33H,7-8,11,16H2,(H2,48,55)(H,50,54)/t27-/m0/s1
InChIKeyIWPBQKZPPHDYFS-MHZLTWQESA-N
MW800.64 g/mol
LogP7.28
Rot. Bonds10

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

5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide (PubChem CID 90281315) has the molecular formula C38H25F9N6O4 and a molecular weight of 800.64 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide
PubChem CID90281315
Molecular FormulaC38H25F9N6O4
Molecular Weight800.64 g/mol
Exact Mass800.18
IUPAC Name5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cc(N3C(=O)c4ccccc4C3=O)cnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)ccc1F
InChIInChI=1S/C38H25F9N6O4/c39-19-9-17(10-20(40)13-19)11-27(50-28(54)16-52-32-29(31(51-52)33(42)43)37(44,45)7-8-38(32,46)47)30-24(18-5-6-26(41)25(12-18)34(48)55)14-21(15-49-30)53-35(56)22-3-1-2-4-23(22)36(53)57/h1-6,9-10,12-15,27,33H,7-8,11,16H2,(H2,48,55)(H,50,54)/t27-/m0/s1
InChIKeyIWPBQKZPPHDYFS-MHZLTWQESA-N
XLogP7.28
TPSA140.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.64
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide (CID 90281315) is 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cc(N3C(=O)c4ccccc4C3=O)cnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)ccc1F.
What is the InChIKey of 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is IWPBQKZPPHDYFS-MHZLTWQESA-N. The full InChI is InChI=1S/C38H25F9N6O4/c39-19-9-17(10-20(40)13-19)11-27(50-28(54)16-52-32-29(31(51-52)33(42)43)37(44,45)7-8-38(32,46)47)30-24(18-5-6-26(41)25(12-18)34(48)55)14-21(15-49-30)53-35(56)22-3-1-2-4-23(22)36(53)57/h1-6,9-10,12-15,27,33H,7-8,11,16H2,(H2,48,55)(H,50,54)/t27-/m0/s1.
What are the key properties of 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 800.64 g/mol, XLogP of 7.28, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 90281315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).