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

C29H26FN7O3S — CID 172533505

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

ethyl (E)-3-[4-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]thieno[3,2-c]pyridin-2-yl]prop-2-enoate (PubChem CID 172533505) has the molecular formula C29H26FN7O3S and a molecular weight of 571.64 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]thieno[3,2-c]pyridin-2-yl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[4-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]thieno[3,2-c]pyridin-2-yl]prop-2-enoate
• PubChem CID: 172533505
• Molecular Formula: C29H26FN7O3S
• Molecular Weight: 571.64 g/mol
• Exact Mass: 571.18
• IUPAC Name: ethyl (E)-3-[4-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]thieno[3,2-c]pyridin-2-yl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1cc2c(N(C(=O)c3ccc(-n4nnc5cccnc54)cc3F)[C@@H]3CCCNC3)nccc2s1
• InChI: InChI=1S/C29H26FN7O3S/c1-2-40-26(38)10-8-20-16-22-25(41-20)11-14-33-27(22)36(19-5-3-12-31-17-19)29(39)21-9-7-18(15-23(21)30)37-28-24(34-35-37)6-4-13-32-28/h4,6-11,13-16,19,31H,2-3,5,12,17H2,1H3/b10-8+/t19-/m1/s1
• InChIKey: AOWIEOPQHGXQBD-LHUXKHBRSA-N
• XLogP: 4.54
• TPSA: 115.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.64
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[4-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]thieno[3,2-c]pyridin-2-yl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[4-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]thieno[3,2-c]pyridin-2-yl]prop-2-enoate (CID 172533505) is ethyl (E)-3-[4-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]thieno[3,2-c]pyridin-2-yl]prop-2-enoate.

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

The canonical SMILES for ethyl (E)-3-[4-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]thieno[3,2-c]pyridin-2-yl]prop-2-enoate is CCOC(=O)/C=C/c1cc2c(N(C(=O)c3ccc(-n4nnc5cccnc54)cc3F)[C@@H]3CCCNC3)nccc2s1.

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

The InChIKey is AOWIEOPQHGXQBD-LHUXKHBRSA-N. The full InChI is InChI=1S/C29H26FN7O3S/c1-2-40-26(38)10-8-20-16-22-25(41-20)11-14-33-27(22)36(19-5-3-12-31-17-19)29(39)21-9-7-18(15-23(21)30)37-28-24(34-35-37)6-4-13-32-28/h4,6-11,13-16,19,31H,2-3,5,12,17H2,1H3/b10-8+/t19-/m1/s1.

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

ethyl (E)-3-[4-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]thieno[3,2-c]pyridin-2-yl]prop-2-enoate has a molecular weight of 571.64 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[4-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[(3R)-piperidin-3-yl]amino]thieno[3,2-c]pyridin-2-yl]prop-2-enoate is sourced from PubChem (CID 172533505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).