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

C28H32F3N7O4 — CID 169267440

About tert-butyl 4-[4-[4-[2-(3,5-difluoro-2-pyridinyl)-2-hydroxypropoxy]-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-hydroxypropoxy]-3-fluoropyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate (PubChem CID 169267440) 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-hydroxypropoxy]-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-hydroxypropoxy]-3-fluoropyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 169267440
• 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-hydroxypropoxy]-3-fluoropyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
• SMILES: Cc1c(-c2cc(OCC(C)(O)c3ncc(F)cc3F)c3c(F)cnn3c2)nnn1C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C28H32F3N7O4/c1-16-23(34-35-38(16)19-6-8-36(9-7-19)26(39)42-27(2,3)4)17-10-22(24-21(31)13-33-37(24)14-17)41-15-28(5,40)25-20(30)11-18(29)12-32-25/h10-14,19,40H,6-9,15H2,1-5H3
• InChIKey: HGPKMFQYNHIOFK-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 119.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.60
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
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-hydroxypropoxy]-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-hydroxypropoxy]-3-fluoropyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate (CID 169267440) is tert-butyl 4-[4-[4-[2-(3,5-difluoro-2-pyridinyl)-2-hydroxypropoxy]-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-hydroxypropoxy]-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-hydroxypropoxy]-3-fluoropyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate is Cc1c(-c2cc(OCC(C)(O)c3ncc(F)cc3F)c3c(F)cnn3c2)nnn1C1CCN(C(=O)OC(C)(C)C)CC1.

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

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

What are the key properties of tert-butyl 4-[4-[4-[2-(3,5-difluoro-2-pyridinyl)-2-hydroxypropoxy]-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-hydroxypropoxy]-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 4.57, 6 rotatable bonds, 1 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-hydroxypropoxy]-3-fluoropyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 169267440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).