tert-butyl-[4-[[5-cyano-3-fluoro-6-(2-methylpropoxy)-2-pyridinyl]amino]cyclohexyl]carbamic acid

C21H31FN4O3 — CID 67217365

IUPACtert-butyl-[4-[[5-cyano-3-fluoro-6-(2-methylpropoxy)-2-pyridinyl]amino]cyclohexyl]carbamic acid
SMILESCC(C)COc1nc(NC2CCC(N(C(=O)O)C(C)(C)C)CC2)c(F)cc1C#N
InChIInChI=1S/C21H31FN4O3/c1-13(2)12-29-19-14(11-23)10-17(22)18(25-19)24-15-6-8-16(9-7-15)26(20(27)28)21(3,4)5/h10,13,15-16H,6-9,12H2,1-5H3,(H,24,25)(H,27,28)
InChIKeyVVFQRUGQNSHYKT-UHFFFAOYSA-N
MW406.50 g/mol
LogP4.63
Rot. Bonds6

About tert-butyl-[4-[[5-cyano-3-fluoro-6-(2-methylpropoxy)-2-pyridinyl]amino]cyclohexyl]carbamic acid

tert-butyl-[4-[[5-cyano-3-fluoro-6-(2-methylpropoxy)-2-pyridinyl]amino]cyclohexyl]carbamic acid (PubChem CID 67217365) has the molecular formula C21H31FN4O3 and a molecular weight of 406.50 g/mol. Its IUPAC name is tert-butyl-[4-[[5-cyano-3-fluoro-6-(2-methylpropoxy)-2-pyridinyl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[4-[[5-cyano-3-fluoro-6-(2-methylpropoxy)-2-pyridinyl]amino]cyclohexyl]carbamic acid
PubChem CID67217365
Molecular FormulaC21H31FN4O3
Molecular Weight406.50 g/mol
Exact Mass406.24
IUPAC Nametert-butyl-[4-[[5-cyano-3-fluoro-6-(2-methylpropoxy)-2-pyridinyl]amino]cyclohexyl]carbamic acid
SMILESCC(C)COc1nc(NC2CCC(N(C(=O)O)C(C)(C)C)CC2)c(F)cc1C#N
InChIInChI=1S/C21H31FN4O3/c1-13(2)12-29-19-14(11-23)10-17(22)18(25-19)24-15-6-8-16(9-7-15)26(20(27)28)21(3,4)5/h10,13,15-16H,6-9,12H2,1-5H3,(H,24,25)(H,27,28)
InChIKeyVVFQRUGQNSHYKT-UHFFFAOYSA-N
XLogP4.63
TPSA98.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[[5-cyano-3-fluoro-6-(2-methylpropoxy)-2-pyridinyl]amino]cyclohexyl]carbamic acid?
The IUPAC name of tert-butyl-[4-[[5-cyano-3-fluoro-6-(2-methylpropoxy)-2-pyridinyl]amino]cyclohexyl]carbamic acid (CID 67217365) is tert-butyl-[4-[[5-cyano-3-fluoro-6-(2-methylpropoxy)-2-pyridinyl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for tert-butyl-[4-[[5-cyano-3-fluoro-6-(2-methylpropoxy)-2-pyridinyl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for tert-butyl-[4-[[5-cyano-3-fluoro-6-(2-methylpropoxy)-2-pyridinyl]amino]cyclohexyl]carbamic acid is CC(C)COc1nc(NC2CCC(N(C(=O)O)C(C)(C)C)CC2)c(F)cc1C#N.
What is the InChIKey of tert-butyl-[4-[[5-cyano-3-fluoro-6-(2-methylpropoxy)-2-pyridinyl]amino]cyclohexyl]carbamic acid?
The InChIKey is VVFQRUGQNSHYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN4O3/c1-13(2)12-29-19-14(11-23)10-17(22)18(25-19)24-15-6-8-16(9-7-15)26(20(27)28)21(3,4)5/h10,13,15-16H,6-9,12H2,1-5H3,(H,24,25)(H,27,28).
What are the key properties of tert-butyl-[4-[[5-cyano-3-fluoro-6-(2-methylpropoxy)-2-pyridinyl]amino]cyclohexyl]carbamic acid?
tert-butyl-[4-[[5-cyano-3-fluoro-6-(2-methylpropoxy)-2-pyridinyl]amino]cyclohexyl]carbamic acid has a molecular weight of 406.50 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-[[5-cyano-3-fluoro-6-(2-methylpropoxy)-2-pyridinyl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 67217365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).