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

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

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Related Compounds

N-[2-[3-amino-4-(2,5-difluorophenyl)-2-hydroxybutyl]-3-pyridinyl]acetamide
CID 68919641
tert-butyl N-[1-(2-fluorophenyl)-3-oxo-4-pyridin-2-ylbutan-2-yl]carbamate
CID 77156771
(2S)-3-(2-fluoro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71445700
(2R)-3-(4-fluoro-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 56971780
tert-butyl N-[1-(2,5-difluorophenyl)pent-4-yn-2-yl]carbamate
CID 145006311
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-8-ylpropanoic acid
CID 103666134
(2S)-3-(2-chloro-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 121233378
3-(2-chloro-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 163143488
tert-butyl N-[4-amino-3-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 123947622
methyl 3-(2-fluoro-5-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599511
3-(2-methoxy-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 79019960
(2S)-3-(5-fluoro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68781159

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).