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

C30H23F8N5O2 — CID 89351003

About 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

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 (PubChem CID 89351003) has the molecular formula C30H23F8N5O2 and a molecular weight of 637.53 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 89351003
• Molecular Formula: C30H23F8N5O2
• Molecular Weight: 637.53 g/mol
• Exact Mass: 637.17
• IUPAC Name: 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
• SMILES: NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3(F)F)ccc1F
• InChI: InChI=1S/C30H23F8N5O2/c31-17-9-15(10-18(32)13-17)11-22(26-19(3-2-8-40-26)16-5-6-21(33)20(12-16)28(39)45)41-24(44)14-43-23-4-1-7-29(34,35)25(23)27(42-43)30(36,37)38/h2-3,5-6,8-10,12-13,22H,1,4,7,11,14H2,(H2,39,45)(H,41,44)/t22-/m0/s1
• InChIKey: NJEJESMCFIZGIF-QFIPXVFZSA-N
• XLogP: 6.01
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.53
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3(F)F)ccc1F.

What is the InChIKey of 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?

The InChIKey is NJEJESMCFIZGIF-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H23F8N5O2/c31-17-9-15(10-18(32)13-17)11-22(26-19(3-2-8-40-26)16-5-6-21(33)20(12-16)28(39)45)41-24(44)14-43-23-4-1-7-29(34,35)25(23)27(42-43)30(36,37)38/h2-3,5-6,8-10,12-13,22H,1,4,7,11,14H2,(H2,39,45)(H,41,44)/t22-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 637.53 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 89351003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).