tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,4-difluorophenoxy)-5,7-difluorobenzimidazole-1-carboxylate

C24H20F4N4O4 — CID 146363940

IUPACtert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,4-difluorophenoxy)-5,7-difluorobenzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(Cn2cccc(N)c2=O)nc2c(Oc3ccc(F)cc3F)c(F)cc(F)c21
InChIInChI=1S/C24H20F4N4O4/c1-24(2,3)36-23(34)32-18(11-31-8-4-5-16(29)22(31)33)30-19-20(32)14(27)10-15(28)21(19)35-17-7-6-12(25)9-13(17)26/h4-10H,11,29H2,1-3H3
InChIKeyOTQYDPLJLIUWOH-UHFFFAOYSA-N
MW504.44 g/mol
LogP4.96
Rot. Bonds4

About tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,4-difluorophenoxy)-5,7-difluorobenzimidazole-1-carboxylate

tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,4-difluorophenoxy)-5,7-difluorobenzimidazole-1-carboxylate (PubChem CID 146363940) has the molecular formula C24H20F4N4O4 and a molecular weight of 504.44 g/mol. Its IUPAC name is tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,4-difluorophenoxy)-5,7-difluorobenzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,4-difluorophenoxy)-5,7-difluorobenzimidazole-1-carboxylate
PubChem CID146363940
Molecular FormulaC24H20F4N4O4
Molecular Weight504.44 g/mol
Exact Mass504.14
IUPAC Nametert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,4-difluorophenoxy)-5,7-difluorobenzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(Cn2cccc(N)c2=O)nc2c(Oc3ccc(F)cc3F)c(F)cc(F)c21
InChIInChI=1S/C24H20F4N4O4/c1-24(2,3)36-23(34)32-18(11-31-8-4-5-16(29)22(31)33)30-19-20(32)14(27)10-15(28)21(19)35-17-7-6-12(25)9-13(17)26/h4-10H,11,29H2,1-3H3
InChIKeyOTQYDPLJLIUWOH-UHFFFAOYSA-N
XLogP4.96
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.44
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,4-difluorophenoxy)-5,7-difluorobenzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,4-difluorophenoxy)-5,7-difluorobenzimidazole-1-carboxylate (CID 146363940) is tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,4-difluorophenoxy)-5,7-difluorobenzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,4-difluorophenoxy)-5,7-difluorobenzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,4-difluorophenoxy)-5,7-difluorobenzimidazole-1-carboxylate is CC(C)(C)OC(=O)n1c(Cn2cccc(N)c2=O)nc2c(Oc3ccc(F)cc3F)c(F)cc(F)c21.
What is the InChIKey of tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,4-difluorophenoxy)-5,7-difluorobenzimidazole-1-carboxylate?
The InChIKey is OTQYDPLJLIUWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N4O4/c1-24(2,3)36-23(34)32-18(11-31-8-4-5-16(29)22(31)33)30-19-20(32)14(27)10-15(28)21(19)35-17-7-6-12(25)9-13(17)26/h4-10H,11,29H2,1-3H3.
What are the key properties of tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,4-difluorophenoxy)-5,7-difluorobenzimidazole-1-carboxylate?
tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,4-difluorophenoxy)-5,7-difluorobenzimidazole-1-carboxylate has a molecular weight of 504.44 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-amino-2-oxo-1-pyridinyl)methyl]-4-(2,4-difluorophenoxy)-5,7-difluorobenzimidazole-1-carboxylate is sourced from PubChem (CID 146363940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).