tert-butyl 4-[4-[3-chloro-4-[2-(3,5-difluoro-2-pyridinyl)-2-methylsulfonyloxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate

C28H32ClF2N7O6S — CID 169267366

About tert-butyl 4-[4-[3-chloro-4-[2-(3,5-difluoro-2-pyridinyl)-2-methylsulfonyloxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[3-chloro-4-[2-(3,5-difluoro-2-pyridinyl)-2-methylsulfonyloxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate (PubChem CID 169267366) has the molecular formula C28H32ClF2N7O6S and a molecular weight of 668.12 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-chloro-4-[2-(3,5-difluoro-2-pyridinyl)-2-methylsulfonyloxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[3-chloro-4-[2-(3,5-difluoro-2-pyridinyl)-2-methylsulfonyloxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 169267366
• Molecular Formula: C28H32ClF2N7O6S
• Molecular Weight: 668.12 g/mol
• Exact Mass: 667.18
• IUPAC Name: tert-butyl 4-[4-[3-chloro-4-[2-(3,5-difluoro-2-pyridinyl)-2-methylsulfonyloxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
• SMILES: Cc1c(-c2cc(OCC(OS(C)(=O)=O)c3ncc(F)cc3F)c3c(Cl)cnn3c2)nnn1C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C28H32ClF2N7O6S/c1-16-24(34-35-38(16)19-6-8-36(9-7-19)27(39)43-28(2,3)4)17-10-22(26-20(29)13-33-37(26)14-17)42-15-23(44-45(5,40)41)25-21(31)11-18(30)12-32-25/h10-14,19,23H,6-9,15H2,1-5H3
• InChIKey: RLSLOOBFTGCDNM-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 143.04 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.12
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-chloro-4-[2-(3,5-difluoro-2-pyridinyl)-2-methylsulfonyloxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[3-chloro-4-[2-(3,5-difluoro-2-pyridinyl)-2-methylsulfonyloxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate (CID 169267366) is tert-butyl 4-[4-[3-chloro-4-[2-(3,5-difluoro-2-pyridinyl)-2-methylsulfonyloxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[3-chloro-4-[2-(3,5-difluoro-2-pyridinyl)-2-methylsulfonyloxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[3-chloro-4-[2-(3,5-difluoro-2-pyridinyl)-2-methylsulfonyloxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate is Cc1c(-c2cc(OCC(OS(C)(=O)=O)c3ncc(F)cc3F)c3c(Cl)cnn3c2)nnn1C1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[4-[3-chloro-4-[2-(3,5-difluoro-2-pyridinyl)-2-methylsulfonyloxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate?

The InChIKey is RLSLOOBFTGCDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF2N7O6S/c1-16-24(34-35-38(16)19-6-8-36(9-7-19)27(39)43-28(2,3)4)17-10-22(26-20(29)13-33-37(26)14-17)42-15-23(44-45(5,40)41)25-21(31)11-18(30)12-32-25/h10-14,19,23H,6-9,15H2,1-5H3.

What are the key properties of tert-butyl 4-[4-[3-chloro-4-[2-(3,5-difluoro-2-pyridinyl)-2-methylsulfonyloxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[3-chloro-4-[2-(3,5-difluoro-2-pyridinyl)-2-methylsulfonyloxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate has a molecular weight of 668.12 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[3-chloro-4-[2-(3,5-difluoro-2-pyridinyl)-2-methylsulfonyloxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 169267366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).