5,8-difluoro-N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C17H20F2N4O — CID 97005865

About 5,8-difluoro-N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

5,8-difluoro-N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 97005865) has the molecular formula C17H20F2N4O and a molecular weight of 334.37 g/mol. Its IUPAC name is 5,8-difluoro-N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: 5,8-difluoro-N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 97005865
• Molecular Formula: C17H20F2N4O
• Molecular Weight: 334.37 g/mol
• Exact Mass: 334.16
• IUPAC Name: 5,8-difluoro-N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: C[C@@H](CNC(=O)N1CCc2c(F)ccc(F)c2C1)Cn1cccn1
• InChI: InChI=1S/C17H20F2N4O/c1-12(10-23-7-2-6-21-23)9-20-17(24)22-8-5-13-14(11-22)16(19)4-3-15(13)18/h2-4,6-7,12H,5,8-11H2,1H3,(H,20,24)/t12-/m0/s1
• InChIKey: GJXSGZAHNQGPLH-LBPRGKRZSA-N
• XLogP: 2.57
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.37
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The IUPAC name of 5,8-difluoro-N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 97005865) is 5,8-difluoro-N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

What is the SMILES notation for 5,8-difluoro-N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The canonical SMILES for 5,8-difluoro-N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is C[C@@H](CNC(=O)N1CCc2c(F)ccc(F)c2C1)Cn1cccn1.

What is the InChIKey of 5,8-difluoro-N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The InChIKey is GJXSGZAHNQGPLH-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20F2N4O/c1-12(10-23-7-2-6-21-23)9-20-17(24)22-8-5-13-14(11-22)16(19)4-3-15(13)18/h2-4,6-7,12H,5,8-11H2,1H3,(H,20,24)/t12-/m0/s1.

What are the key properties of 5,8-difluoro-N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

5,8-difluoro-N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 334.37 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,8-difluoro-N-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 97005865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).