tert-butyl (3R)-3-[(6-ethynylisoquinolin-1-yl)-[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]amino]piperidine-1-carboxylate

C33H30FN7O3 — CID 172533476

About tert-butyl (3R)-3-[(6-ethynylisoquinolin-1-yl)-[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[(6-ethynylisoquinolin-1-yl)-[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]amino]piperidine-1-carboxylate (PubChem CID 172533476) has the molecular formula C33H30FN7O3 and a molecular weight of 591.65 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(6-ethynylisoquinolin-1-yl)-[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[(6-ethynylisoquinolin-1-yl)-[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]amino]piperidine-1-carboxylate
• PubChem CID: 172533476
• Molecular Formula: C33H30FN7O3
• Molecular Weight: 591.65 g/mol
• Exact Mass: 591.24
• IUPAC Name: tert-butyl (3R)-3-[(6-ethynylisoquinolin-1-yl)-[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]amino]piperidine-1-carboxylate
• SMILES: C#Cc1ccc2c(N(C(=O)c3ccc(-n4nnc5cccnc54)cc3F)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)nccc2c1
• InChI: InChI=1S/C33H30FN7O3/c1-5-21-10-12-25-22(18-21)14-16-36-29(25)40(24-8-7-17-39(20-24)32(43)44-33(2,3)4)31(42)26-13-11-23(19-27(26)34)41-30-28(37-38-41)9-6-15-35-30/h1,6,9-16,18-19,24H,7-8,17,20H2,2-4H3/t24-/m1/s1
• InChIKey: FDZXBDYNFWYRTA-XMMPIXPASA-N
• XLogP: 5.53
• TPSA: 106.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.65
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(6-ethynylisoquinolin-1-yl)-[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[(6-ethynylisoquinolin-1-yl)-[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]amino]piperidine-1-carboxylate (CID 172533476) is tert-butyl (3R)-3-[(6-ethynylisoquinolin-1-yl)-[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[(6-ethynylisoquinolin-1-yl)-[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[(6-ethynylisoquinolin-1-yl)-[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]amino]piperidine-1-carboxylate is C#Cc1ccc2c(N(C(=O)c3ccc(-n4nnc5cccnc54)cc3F)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)nccc2c1.

What is the InChIKey of tert-butyl (3R)-3-[(6-ethynylisoquinolin-1-yl)-[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]amino]piperidine-1-carboxylate?

The InChIKey is FDZXBDYNFWYRTA-XMMPIXPASA-N. The full InChI is InChI=1S/C33H30FN7O3/c1-5-21-10-12-25-22(18-21)14-16-36-29(25)40(24-8-7-17-39(20-24)32(43)44-33(2,3)4)31(42)26-13-11-23(19-27(26)34)41-30-28(37-38-41)9-6-15-35-30/h1,6,9-16,18-19,24H,7-8,17,20H2,2-4H3/t24-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[(6-ethynylisoquinolin-1-yl)-[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]amino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[(6-ethynylisoquinolin-1-yl)-[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 591.65 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[(6-ethynylisoquinolin-1-yl)-[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 172533476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).