N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-2,4-difluoro-6-hydroxybenzamide

C16H18F2N4O2 — CID 95971884

About N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-2,4-difluoro-6-hydroxybenzamide

N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-2,4-difluoro-6-hydroxybenzamide (PubChem CID 95971884) has the molecular formula C16H18F2N4O2 and a molecular weight of 336.34 g/mol. Its IUPAC name is N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-2,4-difluoro-6-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-2,4-difluoro-6-hydroxybenzamide
• PubChem CID: 95971884
• Molecular Formula: C16H18F2N4O2
• Molecular Weight: 336.34 g/mol
• Exact Mass: 336.14
• IUPAC Name: N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-2,4-difluoro-6-hydroxybenzamide
• SMILES: CC(C)[C@H](NC(=O)c1c(O)cc(F)cc1F)c1nnc2n1CCC2
• InChI: InChI=1S/C16H18F2N4O2/c1-8(2)14(15-21-20-12-4-3-5-22(12)15)19-16(24)13-10(18)6-9(17)7-11(13)23/h6-8,14,23H,3-5H2,1-2H3,(H,19,24)/t14-/m0/s1
• InChIKey: KFDSMNLNDANSDE-AWEZNQCLSA-N
• XLogP: 2.34
• TPSA: 80.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.34
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-2,4-difluoro-6-hydroxybenzamide?

The IUPAC name of N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-2,4-difluoro-6-hydroxybenzamide (CID 95971884) is N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-2,4-difluoro-6-hydroxybenzamide.

What is the SMILES notation for N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-2,4-difluoro-6-hydroxybenzamide?

The canonical SMILES for N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-2,4-difluoro-6-hydroxybenzamide is CC(C)[C@H](NC(=O)c1c(O)cc(F)cc1F)c1nnc2n1CCC2.

What is the InChIKey of N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-2,4-difluoro-6-hydroxybenzamide?

The InChIKey is KFDSMNLNDANSDE-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18F2N4O2/c1-8(2)14(15-21-20-12-4-3-5-22(12)15)19-16(24)13-10(18)6-9(17)7-11(13)23/h6-8,14,23H,3-5H2,1-2H3,(H,19,24)/t14-/m0/s1.

What are the key properties of N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-2,4-difluoro-6-hydroxybenzamide?

N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-2,4-difluoro-6-hydroxybenzamide has a molecular weight of 336.34 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-2,4-difluoro-6-hydroxybenzamide is sourced from PubChem (CID 95971884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).