tert-butyl N-[1-[4-fluoro-2-(pyridin-3-ylamino)anilino]-1-oxobutan-2-yl]carbamate

C20H25FN4O3 — CID 77456075

IUPACtert-butyl N-[1-[4-fluoro-2-(pyridin-3-ylamino)anilino]-1-oxobutan-2-yl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(F)cc1Nc1cccnc1
InChIInChI=1S/C20H25FN4O3/c1-5-15(25-19(27)28-20(2,3)4)18(26)24-16-9-8-13(21)11-17(16)23-14-7-6-10-22-12-14/h6-12,15,23H,5H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyWXLWRVCWQFDIHE-UHFFFAOYSA-N
MW388.44 g/mol
LogP4.21
Rot. Bonds6

About tert-butyl N-[1-[4-fluoro-2-(pyridin-3-ylamino)anilino]-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[4-fluoro-2-(pyridin-3-ylamino)anilino]-1-oxobutan-2-yl]carbamate (PubChem CID 77456075) has the molecular formula C20H25FN4O3 and a molecular weight of 388.44 g/mol. Its IUPAC name is tert-butyl N-[1-[4-fluoro-2-(pyridin-3-ylamino)anilino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-fluoro-2-(pyridin-3-ylamino)anilino]-1-oxobutan-2-yl]carbamate
PubChem CID77456075
Molecular FormulaC20H25FN4O3
Molecular Weight388.44 g/mol
Exact Mass388.19
IUPAC Nametert-butyl N-[1-[4-fluoro-2-(pyridin-3-ylamino)anilino]-1-oxobutan-2-yl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(F)cc1Nc1cccnc1
InChIInChI=1S/C20H25FN4O3/c1-5-15(25-19(27)28-20(2,3)4)18(26)24-16-9-8-13(21)11-17(16)23-14-7-6-10-22-12-14/h6-12,15,23H,5H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyWXLWRVCWQFDIHE-UHFFFAOYSA-N
XLogP4.21
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-fluoro-2-(pyridin-3-ylamino)anilino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-fluoro-2-(pyridin-3-ylamino)anilino]-1-oxobutan-2-yl]carbamate (CID 77456075) is tert-butyl N-[1-[4-fluoro-2-(pyridin-3-ylamino)anilino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-fluoro-2-(pyridin-3-ylamino)anilino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-fluoro-2-(pyridin-3-ylamino)anilino]-1-oxobutan-2-yl]carbamate is CCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccc(F)cc1Nc1cccnc1.
What is the InChIKey of tert-butyl N-[1-[4-fluoro-2-(pyridin-3-ylamino)anilino]-1-oxobutan-2-yl]carbamate?
The InChIKey is WXLWRVCWQFDIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O3/c1-5-15(25-19(27)28-20(2,3)4)18(26)24-16-9-8-13(21)11-17(16)23-14-7-6-10-22-12-14/h6-12,15,23H,5H2,1-4H3,(H,24,26)(H,25,27).
What are the key properties of tert-butyl N-[1-[4-fluoro-2-(pyridin-3-ylamino)anilino]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[4-fluoro-2-(pyridin-3-ylamino)anilino]-1-oxobutan-2-yl]carbamate has a molecular weight of 388.44 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-fluoro-2-(pyridin-3-ylamino)anilino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 77456075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).