tert-butyl N-[2-[5-[3-fluoro-4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]-1-phenylethyl]carbamate

C25H27FN4O5 — CID 123283208

IUPACtert-butyl N-[2-[5-[3-fluoro-4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]-1-phenylethyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cc(CC(NC(=O)OC(C)(C)C)c3ccccc3)n[nH]c2=O)cc1F
InChIInChI=1S/C25H27FN4O5/c1-25(2,3)35-24(33)28-21(15-8-6-5-7-9-15)14-17-13-18(22(31)30-29-17)16-10-11-20(19(26)12-16)27-23(32)34-4/h5-13,21H,14H2,1-4H3,(H,27,32)(H,28,33)(H,30,31)
InChIKeyQPISFIFCBVEZLB-UHFFFAOYSA-N
MW482.51 g/mol
LogP4.56
Rot. Bonds6

About tert-butyl N-[2-[5-[3-fluoro-4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]-1-phenylethyl]carbamate

tert-butyl N-[2-[5-[3-fluoro-4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]-1-phenylethyl]carbamate (PubChem CID 123283208) has the molecular formula C25H27FN4O5 and a molecular weight of 482.51 g/mol. Its IUPAC name is tert-butyl N-[2-[5-[3-fluoro-4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-[3-fluoro-4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]-1-phenylethyl]carbamate
PubChem CID123283208
Molecular FormulaC25H27FN4O5
Molecular Weight482.51 g/mol
Exact Mass482.20
IUPAC Nametert-butyl N-[2-[5-[3-fluoro-4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]-1-phenylethyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cc(CC(NC(=O)OC(C)(C)C)c3ccccc3)n[nH]c2=O)cc1F
InChIInChI=1S/C25H27FN4O5/c1-25(2,3)35-24(33)28-21(15-8-6-5-7-9-15)14-17-13-18(22(31)30-29-17)16-10-11-20(19(26)12-16)27-23(32)34-4/h5-13,21H,14H2,1-4H3,(H,27,32)(H,28,33)(H,30,31)
InChIKeyQPISFIFCBVEZLB-UHFFFAOYSA-N
XLogP4.56
TPSA122.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-[5-[3-fluoro-4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]-1-phenylethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S)-2-[6-(hydroxymethyl)-5-[4-(methoxycarbonylamino)phenyl]pyridazin-3-yl]-1-phenylethyl]carbamate
CID 66698513
tert-butyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-phenylethyl]carbamate
CID 77201538
tert-butyl N-[2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-phenylethyl]carbamate
CID 77201508
2-methylpropyl N-[2-fluoro-4-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate
CID 123593790
tert-butyl N-[(1S)-2-(4-fluorophenyl)-1-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate
CID 66698713
methyl (E,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 10990388
tert-butyl N-[1-[4-(5-fluoro-6-oxo-1H-pyridin-3-yl)phenyl]-3-oxopropyl]carbamate
CID 167608026
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
tert-butyl N-[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31924078
tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322
3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734583
tert-butyl N-[5-[[2-(dimethylamino)-1-phenylethyl]carbamoylamino]-2-fluorophenyl]carbamate
CID 86970318

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-[3-fluoro-4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-[3-fluoro-4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]-1-phenylethyl]carbamate (CID 123283208) is tert-butyl N-[2-[5-[3-fluoro-4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-[3-fluoro-4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-[3-fluoro-4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]-1-phenylethyl]carbamate is COC(=O)Nc1ccc(-c2cc(CC(NC(=O)OC(C)(C)C)c3ccccc3)n[nH]c2=O)cc1F.
What is the InChIKey of tert-butyl N-[2-[5-[3-fluoro-4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]-1-phenylethyl]carbamate?
The InChIKey is QPISFIFCBVEZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O5/c1-25(2,3)35-24(33)28-21(15-8-6-5-7-9-15)14-17-13-18(22(31)30-29-17)16-10-11-20(19(26)12-16)27-23(32)34-4/h5-13,21H,14H2,1-4H3,(H,27,32)(H,28,33)(H,30,31).
What are the key properties of tert-butyl N-[2-[5-[3-fluoro-4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]-1-phenylethyl]carbamate?
tert-butyl N-[2-[5-[3-fluoro-4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]-1-phenylethyl]carbamate has a molecular weight of 482.51 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-[3-fluoro-4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]-1-phenylethyl]carbamate is sourced from PubChem (CID 123283208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).