tert-butyl 5-[[1-(2-cyano-6-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carboxylate

C25H31FN4O2 — CID 139491867

IUPACtert-butyl 5-[[1-(2-cyano-6-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carboxylate
SMILESCc1nc(C)c(C(=O)OC(C)(C)C)c(C)c1NC1CCN(c2c(F)cccc2C#N)CC1
InChIInChI=1S/C25H31FN4O2/c1-15-21(24(31)32-25(4,5)6)16(2)28-17(3)22(15)29-19-10-12-30(13-11-19)23-18(14-27)8-7-9-20(23)26/h7-9,19,29H,10-13H2,1-6H3
InChIKeyQIUKRKLGIKJMRC-UHFFFAOYSA-N
MW438.55 g/mol
LogP5.05
Rot. Bonds4

About tert-butyl 5-[[1-(2-cyano-6-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carboxylate

tert-butyl 5-[[1-(2-cyano-6-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carboxylate (PubChem CID 139491867) has the molecular formula C25H31FN4O2 and a molecular weight of 438.55 g/mol. Its IUPAC name is tert-butyl 5-[[1-(2-cyano-6-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[1-(2-cyano-6-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carboxylate
PubChem CID139491867
Molecular FormulaC25H31FN4O2
Molecular Weight438.55 g/mol
Exact Mass438.24
IUPAC Nametert-butyl 5-[[1-(2-cyano-6-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carboxylate
SMILESCc1nc(C)c(C(=O)OC(C)(C)C)c(C)c1NC1CCN(c2c(F)cccc2C#N)CC1
InChIInChI=1S/C25H31FN4O2/c1-15-21(24(31)32-25(4,5)6)16(2)28-17(3)22(15)29-19-10-12-30(13-11-19)23-18(14-27)8-7-9-20(23)26/h7-9,19,29H,10-13H2,1-6H3
InChIKeyQIUKRKLGIKJMRC-UHFFFAOYSA-N
XLogP5.05
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[1-(2-cyano-6-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carboxylate?
The IUPAC name of tert-butyl 5-[[1-(2-cyano-6-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carboxylate (CID 139491867) is tert-butyl 5-[[1-(2-cyano-6-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 5-[[1-(2-cyano-6-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carboxylate?
The canonical SMILES for tert-butyl 5-[[1-(2-cyano-6-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carboxylate is Cc1nc(C)c(C(=O)OC(C)(C)C)c(C)c1NC1CCN(c2c(F)cccc2C#N)CC1.
What is the InChIKey of tert-butyl 5-[[1-(2-cyano-6-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carboxylate?
The InChIKey is QIUKRKLGIKJMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O2/c1-15-21(24(31)32-25(4,5)6)16(2)28-17(3)22(15)29-19-10-12-30(13-11-19)23-18(14-27)8-7-9-20(23)26/h7-9,19,29H,10-13H2,1-6H3.
What are the key properties of tert-butyl 5-[[1-(2-cyano-6-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carboxylate?
tert-butyl 5-[[1-(2-cyano-6-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carboxylate has a molecular weight of 438.55 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[1-(2-cyano-6-fluorophenyl)piperidin-4-yl]amino]-2,4,6-trimethylpyridine-3-carboxylate is sourced from PubChem (CID 139491867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).