tert-butyl N-[4-[[2-(ethylamino)-5-fluoro-3-pyridinyl]amino]cyclohexyl]carbamate;ethane

C22H41FN4O2 — CID 145414377

IUPACtert-butyl N-[4-[[2-(ethylamino)-5-fluoro-3-pyridinyl]amino]cyclohexyl]carbamate;ethane
SMILESCC.CC.CCNc1ncc(F)cc1NC1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H29FN4O2.2C2H6/c1-5-20-16-15(10-12(19)11-21-16)22-13-6-8-14(9-7-13)23-17(24)25-18(2,3)4;2*1-2/h10-11,13-14,22H,5-9H2,1-4H3,(H,20,21)(H,23,24);2*1-2H3
InChIKeyIEECITFQXGNJAB-UHFFFAOYSA-N
MW412.59 g/mol
LogP5.95
Rot. Bonds5

About tert-butyl N-[4-[[2-(ethylamino)-5-fluoro-3-pyridinyl]amino]cyclohexyl]carbamate;ethane

tert-butyl N-[4-[[2-(ethylamino)-5-fluoro-3-pyridinyl]amino]cyclohexyl]carbamate;ethane (PubChem CID 145414377) has the molecular formula C22H41FN4O2 and a molecular weight of 412.59 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-(ethylamino)-5-fluoro-3-pyridinyl]amino]cyclohexyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[4-[[2-(ethylamino)-5-fluoro-3-pyridinyl]amino]cyclohexyl]carbamate;ethane
PubChem CID145414377
Molecular FormulaC22H41FN4O2
Molecular Weight412.59 g/mol
Exact Mass412.32
IUPAC Nametert-butyl N-[4-[[2-(ethylamino)-5-fluoro-3-pyridinyl]amino]cyclohexyl]carbamate;ethane
SMILESCC.CC.CCNc1ncc(F)cc1NC1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H29FN4O2.2C2H6/c1-5-20-16-15(10-12(19)11-21-16)22-13-6-8-14(9-7-13)23-17(24)25-18(2,3)4;2*1-2/h10-11,13-14,22H,5-9H2,1-4H3,(H,20,21)(H,23,24);2*1-2H3
InChIKeyIEECITFQXGNJAB-UHFFFAOYSA-N
XLogP5.95
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.59
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[2-(ethylamino)-5-fluoro-3-pyridinyl]amino]cyclohexyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[4-[[2-(ethylamino)-5-fluoro-3-pyridinyl]amino]cyclohexyl]carbamate;ethane (CID 145414377) is tert-butyl N-[4-[[2-(ethylamino)-5-fluoro-3-pyridinyl]amino]cyclohexyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[4-[[2-(ethylamino)-5-fluoro-3-pyridinyl]amino]cyclohexyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[4-[[2-(ethylamino)-5-fluoro-3-pyridinyl]amino]cyclohexyl]carbamate;ethane is CC.CC.CCNc1ncc(F)cc1NC1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[4-[[2-(ethylamino)-5-fluoro-3-pyridinyl]amino]cyclohexyl]carbamate;ethane?
The InChIKey is IEECITFQXGNJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O2.2C2H6/c1-5-20-16-15(10-12(19)11-21-16)22-13-6-8-14(9-7-13)23-17(24)25-18(2,3)4;2*1-2/h10-11,13-14,22H,5-9H2,1-4H3,(H,20,21)(H,23,24);2*1-2H3.
What are the key properties of tert-butyl N-[4-[[2-(ethylamino)-5-fluoro-3-pyridinyl]amino]cyclohexyl]carbamate;ethane?
tert-butyl N-[4-[[2-(ethylamino)-5-fluoro-3-pyridinyl]amino]cyclohexyl]carbamate;ethane has a molecular weight of 412.59 g/mol, XLogP of 5.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[2-(ethylamino)-5-fluoro-3-pyridinyl]amino]cyclohexyl]carbamate;ethane is sourced from PubChem (CID 145414377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).