5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethyl)indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C30H21F6N5O2 — CID 135215957

About 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethyl)indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethyl)indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 135215957) has the molecular formula C30H21F6N5O2 and a molecular weight of 597.52 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethyl)indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethyl)indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 135215957
• Molecular Formula: C30H21F6N5O2
• Molecular Weight: 597.52 g/mol
• Exact Mass: 597.16
• IUPAC Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethyl)indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2ncc3ccc(C(F)(F)F)cc32)ccc1F
• InChI: InChI=1S/C30H21F6N5O2/c31-20-8-16(9-21(32)13-20)10-25(28-22(2-1-7-38-28)17-4-6-24(33)23(11-17)29(37)43)40-27(42)15-41-26-12-19(30(34,35)36)5-3-18(26)14-39-41/h1-9,11-14,25H,10,15H2,(H2,37,43)(H,40,42)/t25-/m0/s1
• InChIKey: QYJZFNDMXMZZFO-VWLOTQADSA-N
• XLogP: 5.73
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.52
LogP ≤ 5	5.73
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-[6-(trifluoromethyl)indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethyl)indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 135215957) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethyl)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-[6-(trifluoromethyl)indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethyl)indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2ncc3ccc(C(F)(F)F)cc32)ccc1F.

What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethyl)indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is QYJZFNDMXMZZFO-VWLOTQADSA-N. The full InChI is InChI=1S/C30H21F6N5O2/c31-20-8-16(9-21(32)13-20)10-25(28-22(2-1-7-38-28)17-4-6-24(33)23(11-17)29(37)43)40-27(42)15-41-26-12-19(30(34,35)36)5-3-18(26)14-39-41/h1-9,11-14,25H,10,15H2,(H2,37,43)(H,40,42)/t25-/m0/s1.

What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethyl)indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethyl)indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 597.52 g/mol, XLogP of 5.73, 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-[6-(trifluoromethyl)indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 135215957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).