tert-butyl (3R)-3-[4-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate

C28H31BrClN5O4 — CID 171613551

About tert-butyl (3R)-3-[4-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate

tert-butyl (3R)-3-[4-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate (PubChem CID 171613551) has the molecular formula C28H31BrClN5O4 and a molecular weight of 616.94 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[4-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate
• PubChem CID: 171613551
• Molecular Formula: C28H31BrClN5O4
• Molecular Weight: 616.94 g/mol
• Exact Mass: 615.12
• IUPAC Name: tert-butyl (3R)-3-[4-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H](Oc2nccc(C#Cc3c(Cl)cc4c(cnn4C4CCCCO4)c3Br)n2)C1
• InChI: InChI=1S/C28H31BrClN5O4/c1-28(2,3)39-27(36)34-13-6-7-19(17-34)38-26-31-12-11-18(33-26)9-10-20-22(30)15-23-21(25(20)29)16-32-35(23)24-8-4-5-14-37-24/h11-12,15-16,19,24H,4-8,13-14,17H2,1-3H3/t19-,24?/m1/s1
• InChIKey: VRGUQUYCMGORHU-PHSANKKPSA-N
• XLogP: 6.12
• TPSA: 91.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.94
LogP ≤ 5	6.12
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-[4-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[4-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate (CID 171613551) is tert-butyl (3R)-3-[4-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[4-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[4-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](Oc2nccc(C#Cc3c(Cl)cc4c(cnn4C4CCCCO4)c3Br)n2)C1.

What is the InChIKey of tert-butyl (3R)-3-[4-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate?

The InChIKey is VRGUQUYCMGORHU-PHSANKKPSA-N. The full InChI is InChI=1S/C28H31BrClN5O4/c1-28(2,3)39-27(36)34-13-6-7-19(17-34)38-26-31-12-11-18(33-26)9-10-20-22(30)15-23-21(25(20)29)16-32-35(23)24-8-4-5-14-37-24/h11-12,15-16,19,24H,4-8,13-14,17H2,1-3H3/t19-,24?/m1/s1.

What are the key properties of tert-butyl (3R)-3-[4-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate?

tert-butyl (3R)-3-[4-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate has a molecular weight of 616.94 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[4-[2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]ethynyl]pyrimidin-2-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 171613551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).