tert-butyl 4-[4-[3-[(2-chloro-3,6-difluorophenyl)methyl]triazolo[4,5-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate

C25H26ClF2N7O2 — CID 58514886

About tert-butyl 4-[4-[3-[(2-chloro-3,6-difluorophenyl)methyl]triazolo[4,5-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[3-[(2-chloro-3,6-difluorophenyl)methyl]triazolo[4,5-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 58514886) has the molecular formula C25H26ClF2N7O2 and a molecular weight of 529.98 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[(2-chloro-3,6-difluorophenyl)methyl]triazolo[4,5-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[3-[(2-chloro-3,6-difluorophenyl)methyl]triazolo[4,5-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 58514886
• Molecular Formula: C25H26ClF2N7O2
• Molecular Weight: 529.98 g/mol
• Exact Mass: 529.18
• IUPAC Name: tert-butyl 4-[4-[3-[(2-chloro-3,6-difluorophenyl)methyl]triazolo[4,5-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc4nnn(Cc5c(F)ccc(F)c5Cl)c4n3)cn2)CC1
• InChI: InChI=1S/C25H26ClF2N7O2/c1-25(2,3)37-24(36)33-10-8-16(9-11-33)34-13-15(12-29-34)20-6-7-21-23(30-20)35(32-31-21)14-17-18(27)4-5-19(28)22(17)26/h4-7,12-13,16H,8-11,14H2,1-3H3
• InChIKey: CZWFKGHNFYZUGX-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 90.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.98
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[(2-chloro-3,6-difluorophenyl)methyl]triazolo[4,5-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[3-[(2-chloro-3,6-difluorophenyl)methyl]triazolo[4,5-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 58514886) is tert-butyl 4-[4-[3-[(2-chloro-3,6-difluorophenyl)methyl]triazolo[4,5-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[3-[(2-chloro-3,6-difluorophenyl)methyl]triazolo[4,5-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[3-[(2-chloro-3,6-difluorophenyl)methyl]triazolo[4,5-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc4nnn(Cc5c(F)ccc(F)c5Cl)c4n3)cn2)CC1.

What is the InChIKey of tert-butyl 4-[4-[3-[(2-chloro-3,6-difluorophenyl)methyl]triazolo[4,5-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is CZWFKGHNFYZUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF2N7O2/c1-25(2,3)37-24(36)33-10-8-16(9-11-33)34-13-15(12-29-34)20-6-7-21-23(30-20)35(32-31-21)14-17-18(27)4-5-19(28)22(17)26/h4-7,12-13,16H,8-11,14H2,1-3H3.

What are the key properties of tert-butyl 4-[4-[3-[(2-chloro-3,6-difluorophenyl)methyl]triazolo[4,5-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[3-[(2-chloro-3,6-difluorophenyl)methyl]triazolo[4,5-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 529.98 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[3-[(2-chloro-3,6-difluorophenyl)methyl]triazolo[4,5-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58514886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).