(E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]isoquinolin-8-yl]prop-2-enoic acid

C34H32FN7O5 — CID 172531899

About (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]isoquinolin-8-yl]prop-2-enoic acid

(E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]isoquinolin-8-yl]prop-2-enoic acid (PubChem CID 172531899) has the molecular formula C34H32FN7O5 and a molecular weight of 637.67 g/mol. Its IUPAC name is (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]isoquinolin-8-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]isoquinolin-8-yl]prop-2-enoic acid
• PubChem CID: 172531899
• Molecular Formula: C34H32FN7O5
• Molecular Weight: 637.67 g/mol
• Exact Mass: 637.24
• IUPAC Name: (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]isoquinolin-8-yl]prop-2-enoic acid
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H](N(C(=O)c2ccc(-n3nnc4cccnc43)cc2F)c2nccc3cccc(/C=C/C(=O)O)c23)C1
• InChI: InChI=1S/C34H32FN7O5/c1-34(2,3)47-33(46)40-18-6-9-24(20-40)41(31-29-21(11-14-28(43)44)7-4-8-22(29)15-17-37-31)32(45)25-13-12-23(19-26(25)35)42-30-27(38-39-42)10-5-16-36-30/h4-5,7-8,10-17,19,24H,6,9,18,20H2,1-3H3,(H,43,44)/b14-11+/t24-/m1/s1
• InChIKey: HDPYGVRKCNAGEG-RBZOQEBVSA-N
• XLogP: 5.65
• TPSA: 143.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.67
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]isoquinolin-8-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]isoquinolin-8-yl]prop-2-enoic acid (CID 172531899) is (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]isoquinolin-8-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]isoquinolin-8-yl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]isoquinolin-8-yl]prop-2-enoic acid is CC(C)(C)OC(=O)N1CCC[C@@H](N(C(=O)c2ccc(-n3nnc4cccnc43)cc2F)c2nccc3cccc(/C=C/C(=O)O)c23)C1.

What is the InChIKey of (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]isoquinolin-8-yl]prop-2-enoic acid?

The InChIKey is HDPYGVRKCNAGEG-RBZOQEBVSA-N. The full InChI is InChI=1S/C34H32FN7O5/c1-34(2,3)47-33(46)40-18-6-9-24(20-40)41(31-29-21(11-14-28(43)44)7-4-8-22(29)15-17-37-31)32(45)25-13-12-23(19-26(25)35)42-30-27(38-39-42)10-5-16-36-30/h4-5,7-8,10-17,19,24H,6,9,18,20H2,1-3H3,(H,43,44)/b14-11+/t24-/m1/s1.

What are the key properties of (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]isoquinolin-8-yl]prop-2-enoic acid?

(E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]isoquinolin-8-yl]prop-2-enoic acid has a molecular weight of 637.67 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]isoquinolin-8-yl]prop-2-enoic acid is sourced from PubChem (CID 172531899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).