N-[1,4-dioxan-2-yl-(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-5-methylpyrazine-2-carboxamide

C20H22FN5O3 — CID 171534779

IUPACN-[1,4-dioxan-2-yl-(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-5-methylpyrazine-2-carboxamide
SMILESCCn1c(C(NC(=O)c2cnc(C)cn2)C2COCCO2)nc2cc(F)ccc21
InChIInChI=1S/C20H22FN5O3/c1-3-26-16-5-4-13(21)8-14(16)24-19(26)18(17-11-28-6-7-29-17)25-20(27)15-10-22-12(2)9-23-15/h4-5,8-10,17-18H,3,6-7,11H2,1-2H3,(H,25,27)
InChIKeyYOBHTUKNASJQOR-UHFFFAOYSA-N
MW399.43 g/mol
LogP2.18
Rot. Bonds5

About N-[1,4-dioxan-2-yl-(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-5-methylpyrazine-2-carboxamide

N-[1,4-dioxan-2-yl-(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-5-methylpyrazine-2-carboxamide (PubChem CID 171534779) has the molecular formula C20H22FN5O3 and a molecular weight of 399.43 g/mol. Its IUPAC name is N-[1,4-dioxan-2-yl-(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-5-methylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[1,4-dioxan-2-yl-(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-5-methylpyrazine-2-carboxamide
PubChem CID171534779
Molecular FormulaC20H22FN5O3
Molecular Weight399.43 g/mol
Exact Mass399.17
IUPAC NameN-[1,4-dioxan-2-yl-(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-5-methylpyrazine-2-carboxamide
SMILESCCn1c(C(NC(=O)c2cnc(C)cn2)C2COCCO2)nc2cc(F)ccc21
InChIInChI=1S/C20H22FN5O3/c1-3-26-16-5-4-13(21)8-14(16)24-19(26)18(17-11-28-6-7-29-17)25-20(27)15-10-22-12(2)9-23-15/h4-5,8-10,17-18H,3,6-7,11H2,1-2H3,(H,25,27)
InChIKeyYOBHTUKNASJQOR-UHFFFAOYSA-N
XLogP2.18
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1,4-dioxan-2-yl-(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-5-methylpyrazine-2-carboxamide?
The IUPAC name of N-[1,4-dioxan-2-yl-(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-5-methylpyrazine-2-carboxamide (CID 171534779) is N-[1,4-dioxan-2-yl-(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-5-methylpyrazine-2-carboxamide.
What is the SMILES notation for N-[1,4-dioxan-2-yl-(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-5-methylpyrazine-2-carboxamide?
The canonical SMILES for N-[1,4-dioxan-2-yl-(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-5-methylpyrazine-2-carboxamide is CCn1c(C(NC(=O)c2cnc(C)cn2)C2COCCO2)nc2cc(F)ccc21.
What is the InChIKey of N-[1,4-dioxan-2-yl-(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-5-methylpyrazine-2-carboxamide?
The InChIKey is YOBHTUKNASJQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3/c1-3-26-16-5-4-13(21)8-14(16)24-19(26)18(17-11-28-6-7-29-17)25-20(27)15-10-22-12(2)9-23-15/h4-5,8-10,17-18H,3,6-7,11H2,1-2H3,(H,25,27).
What are the key properties of N-[1,4-dioxan-2-yl-(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-5-methylpyrazine-2-carboxamide?
N-[1,4-dioxan-2-yl-(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-5-methylpyrazine-2-carboxamide has a molecular weight of 399.43 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,4-dioxan-2-yl-(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 171534779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).