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

C29H26F3N5O2 — CID 71184936

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

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(4,5,6,7-tetrahydroindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 71184936) has the molecular formula C29H26F3N5O2 and a molecular weight of 533.55 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(4,5,6,7-tetrahydroindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(4,5,6,7-tetrahydroindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 71184936
• Molecular Formula: C29H26F3N5O2
• Molecular Weight: 533.55 g/mol
• Exact Mass: 533.20
• IUPAC Name: 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(4,5,6,7-tetrahydroindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2ncc3c2CCCC3)ccc1F
• InChI: InChI=1S/C29H26F3N5O2/c30-20-10-17(11-21(31)14-20)12-25(36-27(38)16-37-26-6-2-1-4-19(26)15-35-37)28-22(5-3-9-34-28)18-7-8-24(32)23(13-18)29(33)39/h3,5,7-11,13-15,25H,1-2,4,6,12,16H2,(H2,33,39)(H,36,38)/t25-/m0/s1
• InChIKey: ACMSAMFPTCIFKI-VWLOTQADSA-N
• XLogP: 4.44
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	4.44
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-(4,5,6,7-tetrahydroindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(4,5,6,7-tetrahydroindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 71184936) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(4,5,6,7-tetrahydroindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

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

The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(4,5,6,7-tetrahydroindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2ncc3c2CCCC3)ccc1F.

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

The InChIKey is ACMSAMFPTCIFKI-VWLOTQADSA-N. The full InChI is InChI=1S/C29H26F3N5O2/c30-20-10-17(11-21(31)14-20)12-25(36-27(38)16-37-26-6-2-1-4-19(26)15-35-37)28-22(5-3-9-34-28)18-7-8-24(32)23(13-18)29(33)39/h3,5,7-11,13-15,25H,1-2,4,6,12,16H2,(H2,33,39)(H,36,38)/t25-/m0/s1.

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

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(4,5,6,7-tetrahydroindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 533.55 g/mol, XLogP of 4.44, 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-(4,5,6,7-tetrahydroindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 71184936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).