tert-butyl N-[1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxobutan-2-yl]carbamate

C21H26F2N4O4 — CID 70922520

IUPACtert-butyl N-[1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxobutan-2-yl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)C(=O)N(c1cc(F)cc(F)c1)c1nc(OC)ccc1N
InChIInChI=1S/C21H26F2N4O4/c1-6-16(25-20(29)31-21(2,3)4)19(28)27(14-10-12(22)9-13(23)11-14)18-15(24)7-8-17(26-18)30-5/h7-11,16H,6,24H2,1-5H3,(H,25,29)
InChIKeyRSARQUKOVFYHFY-UHFFFAOYSA-N
MW436.46 g/mol
LogP3.92
Rot. Bonds6

About tert-butyl N-[1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxobutan-2-yl]carbamate (PubChem CID 70922520) has the molecular formula C21H26F2N4O4 and a molecular weight of 436.46 g/mol. Its IUPAC name is tert-butyl N-[1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxobutan-2-yl]carbamate
PubChem CID70922520
Molecular FormulaC21H26F2N4O4
Molecular Weight436.46 g/mol
Exact Mass436.19
IUPAC Nametert-butyl N-[1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxobutan-2-yl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)C(=O)N(c1cc(F)cc(F)c1)c1nc(OC)ccc1N
InChIInChI=1S/C21H26F2N4O4/c1-6-16(25-20(29)31-21(2,3)4)19(28)27(14-10-12(22)9-13(23)11-14)18-15(24)7-8-17(26-18)30-5/h7-11,16H,6,24H2,1-5H3,(H,25,29)
InChIKeyRSARQUKOVFYHFY-UHFFFAOYSA-N
XLogP3.92
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxobutan-2-yl]carbamate (CID 70922520) is tert-butyl N-[1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxobutan-2-yl]carbamate is CCC(NC(=O)OC(C)(C)C)C(=O)N(c1cc(F)cc(F)c1)c1nc(OC)ccc1N.
What is the InChIKey of tert-butyl N-[1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxobutan-2-yl]carbamate?
The InChIKey is RSARQUKOVFYHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O4/c1-6-16(25-20(29)31-21(2,3)4)19(28)27(14-10-12(22)9-13(23)11-14)18-15(24)7-8-17(26-18)30-5/h7-11,16H,6,24H2,1-5H3,(H,25,29).
What are the key properties of tert-butyl N-[1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxobutan-2-yl]carbamate has a molecular weight of 436.46 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70922520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).