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

C34H37ClFN7O4 — CID 171074910

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

tert-butyl 4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-phenylmethoxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate (PubChem CID 171074910) has the molecular formula C34H37ClFN7O4 and a molecular weight of 662.17 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-phenylmethoxyethoxy]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-[1-(5-fluoro-2-pyridinyl)-2-phenylmethoxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 171074910
• Molecular Formula: C34H37ClFN7O4
• Molecular Weight: 662.17 g/mol
• Exact Mass: 661.26
• IUPAC Name: tert-butyl 4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-phenylmethoxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
• SMILES: Cc1c(-c2cc(OC(COCc3ccccc3)c3ccc(F)cn3)c3c(Cl)cnn3c2)nnn1C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C34H37ClFN7O4/c1-22-31(39-40-43(22)26-12-14-41(15-13-26)33(44)47-34(2,3)4)24-16-29(32-27(35)18-38-42(32)19-24)46-30(28-11-10-25(36)17-37-28)21-45-20-23-8-6-5-7-9-23/h5-11,16-19,26,30H,12-15,20-21H2,1-4H3
• InChIKey: BFNUKRJOASWOCE-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 108.90 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.17
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-phenylmethoxyethoxy]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-[1-(5-fluoro-2-pyridinyl)-2-phenylmethoxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate (CID 171074910) is tert-butyl 4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-phenylmethoxyethoxy]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-[1-(5-fluoro-2-pyridinyl)-2-phenylmethoxyethoxy]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-[1-(5-fluoro-2-pyridinyl)-2-phenylmethoxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate is Cc1c(-c2cc(OC(COCc3ccccc3)c3ccc(F)cn3)c3c(Cl)cnn3c2)nnn1C1CCN(C(=O)OC(C)(C)C)CC1.

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

The InChIKey is BFNUKRJOASWOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClFN7O4/c1-22-31(39-40-43(22)26-12-14-41(15-13-26)33(44)47-34(2,3)4)24-16-29(32-27(35)18-38-42(32)19-24)46-30(28-11-10-25(36)17-37-28)21-45-20-23-8-6-5-7-9-23/h5-11,16-19,26,30H,12-15,20-21H2,1-4H3.

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

tert-butyl 4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-phenylmethoxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate has a molecular weight of 662.17 g/mol, XLogP of 7.00, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[3-chloro-4-[1-(5-fluoro-2-pyridinyl)-2-phenylmethoxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171074910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).