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

C28H32F3N7O4 — CID 169267580

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

tert-butyl 4-[4-[4-[2-(3,5-difluoro-2-pyridinyl)-2-methoxyethoxy]-3-fluoropyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate (PubChem CID 169267580) has the molecular formula C28H32F3N7O4 and a molecular weight of 587.60 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[2-(3,5-difluoro-2-pyridinyl)-2-methoxyethoxy]-3-fluoropyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[4-[2-(3,5-difluoro-2-pyridinyl)-2-methoxyethoxy]-3-fluoropyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 169267580
• Molecular Formula: C28H32F3N7O4
• Molecular Weight: 587.60 g/mol
• Exact Mass: 587.25
• IUPAC Name: tert-butyl 4-[4-[4-[2-(3,5-difluoro-2-pyridinyl)-2-methoxyethoxy]-3-fluoropyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
• SMILES: COC(COc1cc(-c2nnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2C)cn2ncc(F)c12)c1ncc(F)cc1F
• InChI: InChI=1S/C28H32F3N7O4/c1-16-24(34-35-38(16)19-6-8-36(9-7-19)27(39)42-28(2,3)4)17-10-22(26-21(31)13-33-37(26)14-17)41-15-23(40-5)25-20(30)11-18(29)12-32-25/h10-14,19,23H,6-9,15H2,1-5H3
• InChIKey: VQDWPJPPXBWBSP-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 108.90 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.60
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[4-[4-[2-(3,5-difluoro-2-pyridinyl)-2-methoxyethoxy]-3-fluoropyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate (CID 169267580) is tert-butyl 4-[4-[4-[2-(3,5-difluoro-2-pyridinyl)-2-methoxyethoxy]-3-fluoropyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[4-[4-[2-(3,5-difluoro-2-pyridinyl)-2-methoxyethoxy]-3-fluoropyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate is COC(COc1cc(-c2nnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2C)cn2ncc(F)c12)c1ncc(F)cc1F.

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

The InChIKey is VQDWPJPPXBWBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N7O4/c1-16-24(34-35-38(16)19-6-8-36(9-7-19)27(39)42-28(2,3)4)17-10-22(26-21(31)13-33-37(26)14-17)41-15-23(40-5)25-20(30)11-18(29)12-32-25/h10-14,19,23H,6-9,15H2,1-5H3.

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

tert-butyl 4-[4-[4-[2-(3,5-difluoro-2-pyridinyl)-2-methoxyethoxy]-3-fluoropyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate has a molecular weight of 587.60 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[4-[2-(3,5-difluoro-2-pyridinyl)-2-methoxyethoxy]-3-fluoropyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 169267580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).