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

C34H31FN8O4 — CID 172532856

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

tert-butyl (3R)-3-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[6-(1,3-oxazol-2-yl)isoquinolin-1-yl]amino]piperidine-1-carboxylate (PubChem CID 172532856) has the molecular formula C34H31FN8O4 and a molecular weight of 634.67 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[6-(1,3-oxazol-2-yl)isoquinolin-1-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[6-(1,3-oxazol-2-yl)isoquinolin-1-yl]amino]piperidine-1-carboxylate
• PubChem CID: 172532856
• Molecular Formula: C34H31FN8O4
• Molecular Weight: 634.67 g/mol
• Exact Mass: 634.25
• IUPAC Name: tert-butyl (3R)-3-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[6-(1,3-oxazol-2-yl)isoquinolin-1-yl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H](N(C(=O)c2ccc(-n3nnc4cccnc43)cc2F)c2nccc3cc(-c4ncco4)ccc23)C1
• InChI: InChI=1S/C34H31FN8O4/c1-34(2,3)47-33(45)41-16-5-6-24(20-41)42(29-25-10-8-22(31-38-15-17-46-31)18-21(25)12-14-37-29)32(44)26-11-9-23(19-27(26)35)43-30-28(39-40-43)7-4-13-36-30/h4,7-15,17-19,24H,5-6,16,20H2,1-3H3/t24-/m1/s1
• InChIKey: DNFGSLXQDXEHON-XMMPIXPASA-N
• XLogP: 6.20
• TPSA: 132.37 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.67
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3R)-3-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[6-(1,3-oxazol-2-yl)isoquinolin-1-yl]amino]piperidine-1-carboxylate (CID 172532856) is tert-butyl (3R)-3-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[6-(1,3-oxazol-2-yl)isoquinolin-1-yl]amino]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3R)-3-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[6-(1,3-oxazol-2-yl)isoquinolin-1-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](N(C(=O)c2ccc(-n3nnc4cccnc43)cc2F)c2nccc3cc(-c4ncco4)ccc23)C1.

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

The InChIKey is DNFGSLXQDXEHON-XMMPIXPASA-N. The full InChI is InChI=1S/C34H31FN8O4/c1-34(2,3)47-33(45)41-16-5-6-24(20-41)42(29-25-10-8-22(31-38-15-17-46-31)18-21(25)12-14-37-29)32(44)26-11-9-23(19-27(26)35)43-30-28(39-40-43)7-4-13-36-30/h4,7-15,17-19,24H,5-6,16,20H2,1-3H3/t24-/m1/s1.

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

tert-butyl (3R)-3-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[6-(1,3-oxazol-2-yl)isoquinolin-1-yl]amino]piperidine-1-carboxylate has a molecular weight of 634.67 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[2-fluoro-4-(triazolo[4,5-b]pyridin-3-yl)benzoyl]-[6-(1,3-oxazol-2-yl)isoquinolin-1-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 172532856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).