N-[1-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-fluorobenzamide

C21H19FN6O2 — CID 92634721

About N-[1-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-fluorobenzamide

N-[1-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-fluorobenzamide (PubChem CID 92634721) has the molecular formula C21H19FN6O2 and a molecular weight of 406.42 g/mol. Its IUPAC name is N-[1-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[1-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-fluorobenzamide
• PubChem CID: 92634721
• Molecular Formula: C21H19FN6O2
• Molecular Weight: 406.42 g/mol
• Exact Mass: 406.16
• IUPAC Name: N-[1-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-fluorobenzamide
• SMILES: C[C@H](NC(=O)Cn1cc(NC(=O)c2ccc(F)cc2)cn1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C21H19FN6O2/c1-13(20-26-17-4-2-3-5-18(17)27-20)24-19(29)12-28-11-16(10-23-28)25-21(30)14-6-8-15(22)9-7-14/h2-11,13H,12H2,1H3,(H,24,29)(H,25,30)(H,26,27)/t13-/m0/s1
• InChIKey: NLJYRSHOXIATPI-ZDUSSCGKSA-N
• XLogP: 3.03
• TPSA: 104.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.42
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-fluorobenzamide?

The IUPAC name of N-[1-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-fluorobenzamide (CID 92634721) is N-[1-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-fluorobenzamide.

What is the SMILES notation for N-[1-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-fluorobenzamide?

The canonical SMILES for N-[1-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-fluorobenzamide is C[C@H](NC(=O)Cn1cc(NC(=O)c2ccc(F)cc2)cn1)c1nc2ccccc2[nH]1.

What is the InChIKey of N-[1-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-fluorobenzamide?

The InChIKey is NLJYRSHOXIATPI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H19FN6O2/c1-13(20-26-17-4-2-3-5-18(17)27-20)24-19(29)12-28-11-16(10-23-28)25-21(30)14-6-8-15(22)9-7-14/h2-11,13H,12H2,1H3,(H,24,29)(H,25,30)(H,26,27)/t13-/m0/s1.

What are the key properties of N-[1-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-fluorobenzamide?

N-[1-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-fluorobenzamide has a molecular weight of 406.42 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-4-fluorobenzamide is sourced from PubChem (CID 92634721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).