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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl (2R,4R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-3-fluoro-4-methylsulfonyl-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate
SMILESCc1cc(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
InChIInChI=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
InChIKeyJZRQURXVHUDXLD-AKJBCIBTSA-N
MW537.70 g/mol
LogP4.27
Rot. Bonds6

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 NameTert-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 CID163303771
Molecular FormulaC26H40FN5O4S
Molecular Weight537.70 g/mol
Exact Mass537.28
IUPAC Nametert-butyl (2R,4R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-3-fluoro-4-methylsulfonyl-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate
SMILESCc1cc(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
InChIInChI=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
InChIKeyJZRQURXVHUDXLD-AKJBCIBTSA-N
XLogP4.27
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.70
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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).

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