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

C25H27FN4O5 — CID 66698457

IUPACtert-butyl N-[(1S)-1-(4-fluorophenyl)-2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cc(C[C@H](NC(=O)OC(C)(C)C)c3ccc(F)cc3)n[nH]c2=O)cc1
InChIInChI=1S/C25H27FN4O5/c1-25(2,3)35-24(33)28-21(16-5-9-17(26)10-6-16)14-19-13-20(22(31)30-29-19)15-7-11-18(12-8-15)27-23(32)34-4/h5-13,21H,14H2,1-4H3,(H,27,32)(H,28,33)(H,30,31)/t21-/m0/s1
InChIKeyLXHPORPLYGOTBS-NRFANRHFSA-N
MW482.51 g/mol
LogP4.56
Rot. Bonds6

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

tert-butyl N-[(1S)-1-(4-fluorophenyl)-2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate (PubChem CID 66698457) has the molecular formula C25H27FN4O5 and a molecular weight of 482.51 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(4-fluorophenyl)-2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(4-fluorophenyl)-2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate
PubChem CID66698457
Molecular FormulaC25H27FN4O5
Molecular Weight482.51 g/mol
Exact Mass482.20
IUPAC Nametert-butyl N-[(1S)-1-(4-fluorophenyl)-2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cc(C[C@H](NC(=O)OC(C)(C)C)c3ccc(F)cc3)n[nH]c2=O)cc1
InChIInChI=1S/C25H27FN4O5/c1-25(2,3)35-24(33)28-21(16-5-9-17(26)10-6-16)14-19-13-20(22(31)30-29-19)15-7-11-18(12-8-15)27-23(32)34-4/h5-13,21H,14H2,1-4H3,(H,27,32)(H,28,33)(H,30,31)/t21-/m0/s1
InChIKeyLXHPORPLYGOTBS-NRFANRHFSA-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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(4-fluorophenyl)-2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(4-fluorophenyl)-2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate (CID 66698457) is tert-butyl N-[(1S)-1-(4-fluorophenyl)-2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(4-fluorophenyl)-2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(4-fluorophenyl)-2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate is COC(=O)Nc1ccc(-c2cc(C[C@H](NC(=O)OC(C)(C)C)c3ccc(F)cc3)n[nH]c2=O)cc1.
What is the InChIKey of tert-butyl N-[(1S)-1-(4-fluorophenyl)-2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate?
The InChIKey is LXHPORPLYGOTBS-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27FN4O5/c1-25(2,3)35-24(33)28-21(16-5-9-17(26)10-6-16)14-19-13-20(22(31)30-29-19)15-7-11-18(12-8-15)27-23(32)34-4/h5-13,21H,14H2,1-4H3,(H,27,32)(H,28,33)(H,30,31)/t21-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(4-fluorophenyl)-2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate?
tert-butyl N-[(1S)-1-(4-fluorophenyl)-2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]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-[(1S)-1-(4-fluorophenyl)-2-[5-[4-(methoxycarbonylamino)phenyl]-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate is sourced from PubChem (CID 66698457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).