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

C18H26FN5O2 — CID 67217895

IUPACtert-butyl-[4-[[5-cyano-3-fluoro-6-(methylamino)-2-pyridinyl]amino]cyclohexyl]carbamic acid
SMILESCNc1nc(NC2CCC(N(C(=O)O)C(C)(C)C)CC2)c(F)cc1C#N
InChIInChI=1S/C18H26FN5O2/c1-18(2,3)24(17(25)26)13-7-5-12(6-8-13)22-16-14(19)9-11(10-20)15(21-4)23-16/h9,12-13H,5-8H2,1-4H3,(H,25,26)(H2,21,22,23)
InChIKeyXPECJQIDSZAYMO-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.64
Rot. Bonds4

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

tert-butyl-[4-[[5-cyano-3-fluoro-6-(methylamino)-2-pyridinyl]amino]cyclohexyl]carbamic acid (PubChem CID 67217895) has the molecular formula C18H26FN5O2 and a molecular weight of 363.44 g/mol. Its IUPAC name is tert-butyl-[4-[[5-cyano-3-fluoro-6-(methylamino)-2-pyridinyl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[4-[[5-cyano-3-fluoro-6-(methylamino)-2-pyridinyl]amino]cyclohexyl]carbamic acid
PubChem CID67217895
Molecular FormulaC18H26FN5O2
Molecular Weight363.44 g/mol
Exact Mass363.21
IUPAC Nametert-butyl-[4-[[5-cyano-3-fluoro-6-(methylamino)-2-pyridinyl]amino]cyclohexyl]carbamic acid
SMILESCNc1nc(NC2CCC(N(C(=O)O)C(C)(C)C)CC2)c(F)cc1C#N
InChIInChI=1S/C18H26FN5O2/c1-18(2,3)24(17(25)26)13-7-5-12(6-8-13)22-16-14(19)9-11(10-20)15(21-4)23-16/h9,12-13H,5-8H2,1-4H3,(H,25,26)(H2,21,22,23)
InChIKeyXPECJQIDSZAYMO-UHFFFAOYSA-N
XLogP3.64
TPSA101.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.64
H-Bond Donors ≤ 53
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-(methylamino)-2-pyridinyl]amino]cyclohexyl]carbamic acid?
The IUPAC name of tert-butyl-[4-[[5-cyano-3-fluoro-6-(methylamino)-2-pyridinyl]amino]cyclohexyl]carbamic acid (CID 67217895) is tert-butyl-[4-[[5-cyano-3-fluoro-6-(methylamino)-2-pyridinyl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for tert-butyl-[4-[[5-cyano-3-fluoro-6-(methylamino)-2-pyridinyl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for tert-butyl-[4-[[5-cyano-3-fluoro-6-(methylamino)-2-pyridinyl]amino]cyclohexyl]carbamic acid is CNc1nc(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-(methylamino)-2-pyridinyl]amino]cyclohexyl]carbamic acid?
The InChIKey is XPECJQIDSZAYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN5O2/c1-18(2,3)24(17(25)26)13-7-5-12(6-8-13)22-16-14(19)9-11(10-20)15(21-4)23-16/h9,12-13H,5-8H2,1-4H3,(H,25,26)(H2,21,22,23).
What are the key properties of tert-butyl-[4-[[5-cyano-3-fluoro-6-(methylamino)-2-pyridinyl]amino]cyclohexyl]carbamic acid?
tert-butyl-[4-[[5-cyano-3-fluoro-6-(methylamino)-2-pyridinyl]amino]cyclohexyl]carbamic acid has a molecular weight of 363.44 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 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-(methylamino)-2-pyridinyl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 67217895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).