5-[2-[1-[[2-[7,7-difluoro-4-oxo-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

C30H21F8N5O3 — CID 89351131

About 5-[2-[1-[[2-[7,7-difluoro-4-oxo-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[1-[[2-[7,7-difluoro-4-oxo-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 89351131) has the molecular formula C30H21F8N5O3 and a molecular weight of 651.51 g/mol. Its IUPAC name is 5-[2-[1-[[2-[7,7-difluoro-4-oxo-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[1-[[2-[7,7-difluoro-4-oxo-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 89351131
• Molecular Formula: C30H21F8N5O3
• Molecular Weight: 651.51 g/mol
• Exact Mass: 651.15
• IUPAC Name: 5-[2-[1-[[2-[7,7-difluoro-4-oxo-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: NC(=O)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)CCC3=O)ccc1F
• InChI: InChI=1S/C30H21F8N5O3/c31-16-8-14(9-17(32)12-16)10-21(25-18(2-1-7-40-25)15-3-4-20(33)19(11-15)28(39)46)41-23(45)13-43-27-24(26(42-43)30(36,37)38)22(44)5-6-29(27,34)35/h1-4,7-9,11-12,21H,5-6,10,13H2,(H2,39,46)(H,41,45)
• InChIKey: GBAYVNSHHPEZML-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 119.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.51
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-[[2-[7,7-difluoro-4-oxo-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[1-[[2-[7,7-difluoro-4-oxo-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 89351131) is 5-[2-[1-[[2-[7,7-difluoro-4-oxo-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[2-[1-[[2-[7,7-difluoro-4-oxo-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[1-[[2-[7,7-difluoro-4-oxo-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)CCC3=O)ccc1F.

What is the InChIKey of 5-[2-[1-[[2-[7,7-difluoro-4-oxo-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is GBAYVNSHHPEZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F8N5O3/c31-16-8-14(9-17(32)12-16)10-21(25-18(2-1-7-40-25)15-3-4-20(33)19(11-15)28(39)46)41-23(45)13-43-27-24(26(42-43)30(36,37)38)22(44)5-6-29(27,34)35/h1-4,7-9,11-12,21H,5-6,10,13H2,(H2,39,46)(H,41,45).

What are the key properties of 5-[2-[1-[[2-[7,7-difluoro-4-oxo-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

5-[2-[1-[[2-[7,7-difluoro-4-oxo-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 651.51 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[1-[[2-[7,7-difluoro-4-oxo-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 89351131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).