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

C20H24F2N4O4 — CID 70922728

IUPACtert-butyl N-[1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(N)c(N(C(=O)C(C)NC(=O)OC(C)(C)C)c2cc(F)cc(F)c2)n1
InChIInChI=1S/C20H24F2N4O4/c1-11(24-19(28)30-20(2,3)4)18(27)26(14-9-12(21)8-13(22)10-14)17-15(23)6-7-16(25-17)29-5/h6-11H,23H2,1-5H3,(H,24,28)
InChIKeyHIXWRVPRPKWEKP-UHFFFAOYSA-N
MW422.43 g/mol
LogP3.53
Rot. Bonds5

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

tert-butyl N-[1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxopropan-2-yl]carbamate (PubChem CID 70922728) has the molecular formula C20H24F2N4O4 and a molecular weight of 422.43 g/mol. Its IUPAC name is tert-butyl N-[1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxopropan-2-yl]carbamate
PubChem CID70922728
Molecular FormulaC20H24F2N4O4
Molecular Weight422.43 g/mol
Exact Mass422.18
IUPAC Nametert-butyl N-[1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(N)c(N(C(=O)C(C)NC(=O)OC(C)(C)C)c2cc(F)cc(F)c2)n1
InChIInChI=1S/C20H24F2N4O4/c1-11(24-19(28)30-20(2,3)4)18(27)26(14-9-12(21)8-13(22)10-14)17-15(23)6-7-16(25-17)29-5/h6-11H,23H2,1-5H3,(H,24,28)
InChIKeyHIXWRVPRPKWEKP-UHFFFAOYSA-N
XLogP3.53
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 53.53
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-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxopropan-2-yl]carbamate (CID 70922728) is tert-butyl N-[1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxopropan-2-yl]carbamate is COc1ccc(N)c(N(C(=O)C(C)NC(=O)OC(C)(C)C)c2cc(F)cc(F)c2)n1.
What is the InChIKey of tert-butyl N-[1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxopropan-2-yl]carbamate?
The InChIKey is HIXWRVPRPKWEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O4/c1-11(24-19(28)30-20(2,3)4)18(27)26(14-9-12(21)8-13(22)10-14)17-15(23)6-7-16(25-17)29-5/h6-11H,23H2,1-5H3,(H,24,28).
What are the key properties of tert-butyl N-[1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-(N-(3-amino-6-methoxy-2-pyridinyl)-3,5-difluoroanilino)-1-oxopropan-2-yl]carbamate has a molecular weight of 422.43 g/mol, XLogP of 3.53, 5 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-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70922728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).