tert-butyl (3R)-3-[[2-fluoro-4-(5-methyltriazolo[4,5-b]pyridin-3-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate

C33H34FN7O3 — CID 172532993

About tert-butyl (3R)-3-[[2-fluoro-4-(5-methyltriazolo[4,5-b]pyridin-3-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[2-fluoro-4-(5-methyltriazolo[4,5-b]pyridin-3-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate (PubChem CID 172532993) has the molecular formula C33H34FN7O3 and a molecular weight of 595.68 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-fluoro-4-(5-methyltriazolo[4,5-b]pyridin-3-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[2-fluoro-4-(5-methyltriazolo[4,5-b]pyridin-3-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
• PubChem CID: 172532993
• Molecular Formula: C33H34FN7O3
• Molecular Weight: 595.68 g/mol
• Exact Mass: 595.27
• IUPAC Name: tert-butyl (3R)-3-[[2-fluoro-4-(5-methyltriazolo[4,5-b]pyridin-3-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2nnn(-c3ccc(C(=O)N(c4nccc5cccc(C)c45)[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)c(F)c3)c2n1
• InChI: InChI=1S/C33H34FN7O3/c1-20-8-6-9-22-15-16-35-30(28(20)22)40(24-10-7-17-39(19-24)32(43)44-33(3,4)5)31(42)25-13-12-23(18-26(25)34)41-29-27(37-38-41)14-11-21(2)36-29/h6,8-9,11-16,18,24H,7,10,17,19H2,1-5H3/t24-/m1/s1
• InChIKey: AMZXXYWGSCTDSK-XMMPIXPASA-N
• XLogP: 6.17
• 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	595.68
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[2-fluoro-4-(5-methyltriazolo[4,5-b]pyridin-3-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[2-fluoro-4-(5-methyltriazolo[4,5-b]pyridin-3-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate (CID 172532993) is tert-butyl (3R)-3-[[2-fluoro-4-(5-methyltriazolo[4,5-b]pyridin-3-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[2-fluoro-4-(5-methyltriazolo[4,5-b]pyridin-3-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[2-fluoro-4-(5-methyltriazolo[4,5-b]pyridin-3-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate is Cc1ccc2nnn(-c3ccc(C(=O)N(c4nccc5cccc(C)c45)[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)c(F)c3)c2n1.

What is the InChIKey of tert-butyl (3R)-3-[[2-fluoro-4-(5-methyltriazolo[4,5-b]pyridin-3-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate?

The InChIKey is AMZXXYWGSCTDSK-XMMPIXPASA-N. The full InChI is InChI=1S/C33H34FN7O3/c1-20-8-6-9-22-15-16-35-30(28(20)22)40(24-10-7-17-39(19-24)32(43)44-33(3,4)5)31(42)25-13-12-23(18-26(25)34)41-29-27(37-38-41)14-11-21(2)36-29/h6,8-9,11-16,18,24H,7,10,17,19H2,1-5H3/t24-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[2-fluoro-4-(5-methyltriazolo[4,5-b]pyridin-3-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[2-fluoro-4-(5-methyltriazolo[4,5-b]pyridin-3-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate has a molecular weight of 595.68 g/mol, XLogP of 6.17, 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-[[2-fluoro-4-(5-methyltriazolo[4,5-b]pyridin-3-yl)benzoyl]-(8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 172532993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).