tert-butyl 4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

C28H33FN8O3 — CID 171094194

About tert-butyl 4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 171094194) has the molecular formula C28H33FN8O3 and a molecular weight of 548.62 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 171094194
• Molecular Formula: C28H33FN8O3
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.27
• IUPAC Name: tert-butyl 4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: C[C@@H](Oc1cc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cnc1N)c1cc(F)ccc1-n1nccn1
• InChI: InChI=1S/C28H33FN8O3/c1-18(23-14-21(29)5-6-24(23)37-32-9-10-33-37)39-25-13-19(15-31-26(25)30)20-16-34-36(17-20)22-7-11-35(12-8-22)27(38)40-28(2,3)4/h5-6,9-10,13-18,22H,7-8,11-12H2,1-4H3,(H2,30,31)/t18-/m1/s1
• InChIKey: AQRARYIZBVQYCW-GOSISDBHSA-N
• XLogP: 4.96
• TPSA: 126.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 171094194) is tert-butyl 4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is C[C@@H](Oc1cc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cnc1N)c1cc(F)ccc1-n1nccn1.

What is the InChIKey of tert-butyl 4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is AQRARYIZBVQYCW-GOSISDBHSA-N. The full InChI is InChI=1S/C28H33FN8O3/c1-18(23-14-21(29)5-6-24(23)37-32-9-10-33-37)39-25-13-19(15-31-26(25)30)20-16-34-36(17-20)22-7-11-35(12-8-22)27(38)40-28(2,3)4/h5-6,9-10,13-18,22H,7-8,11-12H2,1-4H3,(H2,30,31)/t18-/m1/s1.

What are the key properties of tert-butyl 4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 548.62 g/mol, XLogP of 4.96, 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-[6-amino-5-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171094194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).