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

C30H24F3N5O3 — CID 137213315

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

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxy-3-methylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 137213315) has the molecular formula C30H24F3N5O3 and a molecular weight of 559.55 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxy-3-methylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxy-3-methylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 137213315
• Molecular Formula: C30H24F3N5O3
• Molecular Weight: 559.55 g/mol
• Exact Mass: 559.18
• IUPAC Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxy-3-methylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: Cc1nn(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2cc(O)ccc12
• InChI: InChI=1S/C30H24F3N5O3/c1-16-22-6-5-21(39)14-27(22)38(37-16)15-28(40)36-26(11-17-9-19(31)13-20(32)10-17)29-23(3-2-8-35-29)18-4-7-25(33)24(12-18)30(34)41/h2-10,12-14,26,39H,11,15H2,1H3,(H2,34,41)(H,36,40)/t26-/m0/s1
• InChIKey: OKQRBJFXSVLYQK-SANMLTNESA-N
• XLogP: 4.73
• TPSA: 123.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.55
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxy-3-methylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxy-3-methylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 137213315) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxy-3-methylindazol-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-hydroxy-3-methylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxy-3-methylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is Cc1nn(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2cc(O)ccc12.

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

The InChIKey is OKQRBJFXSVLYQK-SANMLTNESA-N. The full InChI is InChI=1S/C30H24F3N5O3/c1-16-22-6-5-21(39)14-27(22)38(37-16)15-28(40)36-26(11-17-9-19(31)13-20(32)10-17)29-23(3-2-8-35-29)18-4-7-25(33)24(12-18)30(34)41/h2-10,12-14,26,39H,11,15H2,1H3,(H2,34,41)(H,36,40)/t26-/m0/s1.

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

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxy-3-methylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 559.55 g/mol, XLogP of 4.73, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxy-3-methylindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 137213315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).