ethyl (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]isoquinolin-6-yl]prop-2-enoate

C31H28FN7O3 — CID 172532661

About ethyl (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]isoquinolin-6-yl]prop-2-enoate

ethyl (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]isoquinolin-6-yl]prop-2-enoate (PubChem CID 172532661) has the molecular formula C31H28FN7O3 and a molecular weight of 565.61 g/mol. Its IUPAC name is ethyl (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]isoquinolin-6-yl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]isoquinolin-6-yl]prop-2-enoate
• PubChem CID: 172532661
• Molecular Formula: C31H28FN7O3
• Molecular Weight: 565.61 g/mol
• Exact Mass: 565.22
• IUPAC Name: ethyl (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]isoquinolin-6-yl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1ccc2c(N(C(=O)c3ccc(-n4nnc5cccnc54)cc3F)[C@@H]3CCCNC3)nccc2c1
• InChI: InChI=1S/C31H28FN7O3/c1-2-42-28(40)12-8-20-7-10-24-21(17-20)13-16-35-29(24)38(23-5-3-14-33-19-23)31(41)25-11-9-22(18-26(25)32)39-30-27(36-37-39)6-4-15-34-30/h4,6-13,15-18,23,33H,2-3,5,14,19H2,1H3/b12-8+/t23-/m1/s1
• InChIKey: RUDOEWJPXKMSDO-ZRGXPQFDSA-N
• XLogP: 4.48
• TPSA: 115.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.61
LogP ≤ 5	4.48
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 ethyl (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]isoquinolin-6-yl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]isoquinolin-6-yl]prop-2-enoate (CID 172532661) is ethyl (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]isoquinolin-6-yl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]isoquinolin-6-yl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]isoquinolin-6-yl]prop-2-enoate is CCOC(=O)/C=C/c1ccc2c(N(C(=O)c3ccc(-n4nnc5cccnc54)cc3F)[C@@H]3CCCNC3)nccc2c1.

What is the InChIKey of ethyl (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]isoquinolin-6-yl]prop-2-enoate?

The InChIKey is RUDOEWJPXKMSDO-ZRGXPQFDSA-N. The full InChI is InChI=1S/C31H28FN7O3/c1-2-42-28(40)12-8-20-7-10-24-21(17-20)13-16-35-29(24)38(23-5-3-14-33-19-23)31(41)25-11-9-22(18-26(25)32)39-30-27(36-37-39)6-4-15-34-30/h4,6-13,15-18,23,33H,2-3,5,14,19H2,1H3/b12-8+/t23-/m1/s1.

What are the key properties of ethyl (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]isoquinolin-6-yl]prop-2-enoate?

ethyl (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]isoquinolin-6-yl]prop-2-enoate has a molecular weight of 565.61 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[1-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]isoquinolin-6-yl]prop-2-enoate is sourced from PubChem (CID 172532661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).