tert-butyl N-[4-(3-acetamido-2-pyridinyl)-1-(2,5-difluorophenyl)-3-oxobutan-2-yl]carbamate

C22H25F2N3O4 — CID 77156867

IUPACtert-butyl N-[4-(3-acetamido-2-pyridinyl)-1-(2,5-difluorophenyl)-3-oxobutan-2-yl]carbamate
SMILESCC(=O)Nc1cccnc1CC(=O)C(Cc1cc(F)ccc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H25F2N3O4/c1-13(28)26-17-6-5-9-25-18(17)12-20(29)19(27-21(30)31-22(2,3)4)11-14-10-15(23)7-8-16(14)24/h5-10,19H,11-12H2,1-4H3,(H,26,28)(H,27,30)
InChIKeyOVJZWMOLVVCQJB-UHFFFAOYSA-N
MW433.46 g/mol
LogP3.57
Rot. Bonds7

About tert-butyl N-[4-(3-acetamido-2-pyridinyl)-1-(2,5-difluorophenyl)-3-oxobutan-2-yl]carbamate

tert-butyl N-[4-(3-acetamido-2-pyridinyl)-1-(2,5-difluorophenyl)-3-oxobutan-2-yl]carbamate (PubChem CID 77156867) has the molecular formula C22H25F2N3O4 and a molecular weight of 433.46 g/mol. Its IUPAC name is tert-butyl N-[4-(3-acetamido-2-pyridinyl)-1-(2,5-difluorophenyl)-3-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3-acetamido-2-pyridinyl)-1-(2,5-difluorophenyl)-3-oxobutan-2-yl]carbamate
PubChem CID77156867
Molecular FormulaC22H25F2N3O4
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Nametert-butyl N-[4-(3-acetamido-2-pyridinyl)-1-(2,5-difluorophenyl)-3-oxobutan-2-yl]carbamate
SMILESCC(=O)Nc1cccnc1CC(=O)C(Cc1cc(F)ccc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H25F2N3O4/c1-13(28)26-17-6-5-9-25-18(17)12-20(29)19(27-21(30)31-22(2,3)4)11-14-10-15(23)7-8-16(14)24/h5-10,19H,11-12H2,1-4H3,(H,26,28)(H,27,30)
InChIKeyOVJZWMOLVVCQJB-UHFFFAOYSA-N
XLogP3.57
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-acetamido-2-pyridinyl)-1-(2,5-difluorophenyl)-3-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(3-acetamido-2-pyridinyl)-1-(2,5-difluorophenyl)-3-oxobutan-2-yl]carbamate (CID 77156867) is tert-butyl N-[4-(3-acetamido-2-pyridinyl)-1-(2,5-difluorophenyl)-3-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3-acetamido-2-pyridinyl)-1-(2,5-difluorophenyl)-3-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3-acetamido-2-pyridinyl)-1-(2,5-difluorophenyl)-3-oxobutan-2-yl]carbamate is CC(=O)Nc1cccnc1CC(=O)C(Cc1cc(F)ccc1F)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(3-acetamido-2-pyridinyl)-1-(2,5-difluorophenyl)-3-oxobutan-2-yl]carbamate?
The InChIKey is OVJZWMOLVVCQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O4/c1-13(28)26-17-6-5-9-25-18(17)12-20(29)19(27-21(30)31-22(2,3)4)11-14-10-15(23)7-8-16(14)24/h5-10,19H,11-12H2,1-4H3,(H,26,28)(H,27,30).
What are the key properties of tert-butyl N-[4-(3-acetamido-2-pyridinyl)-1-(2,5-difluorophenyl)-3-oxobutan-2-yl]carbamate?
tert-butyl N-[4-(3-acetamido-2-pyridinyl)-1-(2,5-difluorophenyl)-3-oxobutan-2-yl]carbamate has a molecular weight of 433.46 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3-acetamido-2-pyridinyl)-1-(2,5-difluorophenyl)-3-oxobutan-2-yl]carbamate is sourced from PubChem (CID 77156867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).