tert-butyl (2R,4R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-3-fluoro-4-methylsulfonyl-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate

C26H40FN5O4S — CID 163303771

About tert-butyl (2R,4R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-3-fluoro-4-methylsulfonyl-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate

tert-butyl (2R,4R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-3-fluoro-4-methylsulfonyl-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate (PubChem CID 163303771) has the molecular formula C26H40FN5O4S and a molecular weight of 537.70 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-3-fluoro-4-methylsulfonyl-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-3-fluoro-4-methylsulfonyl-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate
• PubChem CID: 163303771
• Molecular Formula: C26H40FN5O4S
• Molecular Weight: 537.70 g/mol
• Exact Mass: 537.28
• IUPAC Name: tert-butyl (2R,4R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-3-fluoro-4-methylsulfonyl-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate
• SMILES: Cc1cc(Nc2cc(S(C)(=O)=O)c(F)c(C[C@@]3(C(=O)OC(C)(C)C)CCN[C@H](C)C3)n2)nn1C(C)(C)C
• InChI: InChI=1S/C26H40FN5O4S/c1-16-14-26(10-11-28-16,23(33)36-25(6,7)8)15-18-22(27)19(37(9,34)35)13-20(29-18)30-21-12-17(2)32(31-21)24(3,4)5/h12-13,16,28H,10-11,14-15H2,1-9H3,(H,29,30,31)/t16-,26-/m1/s1
• InChIKey: JZRQURXVHUDXLD-AKJBCIBTSA-N
• XLogP: 4.27
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.70
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-3-fluoro-4-methylsulfonyl-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?

The IUPAC name of tert-butyl (2R,4R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-3-fluoro-4-methylsulfonyl-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate (CID 163303771) is tert-butyl (2R,4R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-3-fluoro-4-methylsulfonyl-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate.

What is the SMILES notation for tert-butyl (2R,4R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-3-fluoro-4-methylsulfonyl-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?

The canonical SMILES for tert-butyl (2R,4R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-3-fluoro-4-methylsulfonyl-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate is Cc1cc(Nc2cc(S(C)(=O)=O)c(F)c(C[C@@]3(C(=O)OC(C)(C)C)CCN[C@H](C)C3)n2)nn1C(C)(C)C.

What is the InChIKey of tert-butyl (2R,4R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-3-fluoro-4-methylsulfonyl-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?

The InChIKey is JZRQURXVHUDXLD-AKJBCIBTSA-N. The full InChI is InChI=1S/C26H40FN5O4S/c1-16-14-26(10-11-28-16,23(33)36-25(6,7)8)15-18-22(27)19(37(9,34)35)13-20(29-18)30-21-12-17(2)32(31-21)24(3,4)5/h12-13,16,28H,10-11,14-15H2,1-9H3,(H,29,30,31)/t16-,26-/m1/s1.

What are the key properties of tert-butyl (2R,4R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-3-fluoro-4-methylsulfonyl-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate?

tert-butyl (2R,4R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-3-fluoro-4-methylsulfonyl-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate has a molecular weight of 537.70 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-3-fluoro-4-methylsulfonyl-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate is sourced from PubChem (CID 163303771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).