1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]isoquinoline-6-carboxylic acid

C32H30FN7O5 — CID 172533165

About 1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]isoquinoline-6-carboxylic acid

1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]isoquinoline-6-carboxylic acid (PubChem CID 172533165) has the molecular formula C32H30FN7O5 and a molecular weight of 611.63 g/mol. Its IUPAC name is 1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]isoquinoline-6-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]isoquinoline-6-carboxylic acid
• PubChem CID: 172533165
• Molecular Formula: C32H30FN7O5
• Molecular Weight: 611.63 g/mol
• Exact Mass: 611.23
• IUPAC Name: 1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]isoquinoline-6-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H](N(C(=O)c2ccc(-n3nnc4cccnc43)cc2F)c2nccc3cc(C(=O)O)ccc23)C1
• InChI: InChI=1S/C32H30FN7O5/c1-32(2,3)45-31(44)38-15-5-6-22(18-38)39(27-23-10-8-20(30(42)43)16-19(23)12-14-35-27)29(41)24-11-9-21(17-25(24)33)40-28-26(36-37-40)7-4-13-34-28/h4,7-14,16-17,22H,5-6,15,18H2,1-3H3,(H,42,43)/t22-/m1/s1
• InChIKey: HMVYRQHXYOITAX-JOCHJYFZSA-N
• XLogP: 5.25
• TPSA: 143.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.63
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]isoquinoline-6-carboxylic acid?

The IUPAC name of 1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]isoquinoline-6-carboxylic acid (CID 172533165) is 1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]isoquinoline-6-carboxylic acid.

What is the SMILES notation for 1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]isoquinoline-6-carboxylic acid?

The canonical SMILES for 1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]isoquinoline-6-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@@H](N(C(=O)c2ccc(-n3nnc4cccnc43)cc2F)c2nccc3cc(C(=O)O)ccc23)C1.

What is the InChIKey of 1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]isoquinoline-6-carboxylic acid?

The InChIKey is HMVYRQHXYOITAX-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H30FN7O5/c1-32(2,3)45-31(44)38-15-5-6-22(18-38)39(27-23-10-8-20(30(42)43)16-19(23)12-14-35-27)29(41)24-11-9-21(17-25(24)33)40-28-26(36-37-40)7-4-13-34-28/h4,7-14,16-17,22H,5-6,15,18H2,1-3H3,(H,42,43)/t22-/m1/s1.

What are the key properties of 1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]isoquinoline-6-carboxylic acid?

1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]isoquinoline-6-carboxylic acid has a molecular weight of 611.63 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]isoquinoline-6-carboxylic acid is sourced from PubChem (CID 172533165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).