N-[[1-(2,2-difluoroethyl)-5,6-difluorobenzimidazol-2-yl]-(1,4-dioxan-2-yl)methyl]-5-methylpyrazine-2-carboxamide

C20H19F4N5O3 — CID 171534685

IUPACN-[[1-(2,2-difluoroethyl)-5,6-difluorobenzimidazol-2-yl]-(1,4-dioxan-2-yl)methyl]-5-methylpyrazine-2-carboxamide
SMILESCc1cnc(C(=O)NC(c2nc3cc(F)c(F)cc3n2CC(F)F)C2COCCO2)cn1
InChIInChI=1S/C20H19F4N5O3/c1-10-6-26-14(7-25-10)20(30)28-18(16-9-31-2-3-32-16)19-27-13-4-11(21)12(22)5-15(13)29(19)8-17(23)24/h4-7,16-18H,2-3,8-9H2,1H3,(H,28,30)
InChIKeyZEXCKEGDSMMMOL-UHFFFAOYSA-N
MW453.40 g/mol
LogP2.56
Rot. Bonds6

About N-[[1-(2,2-difluoroethyl)-5,6-difluorobenzimidazol-2-yl]-(1,4-dioxan-2-yl)methyl]-5-methylpyrazine-2-carboxamide

N-[[1-(2,2-difluoroethyl)-5,6-difluorobenzimidazol-2-yl]-(1,4-dioxan-2-yl)methyl]-5-methylpyrazine-2-carboxamide (PubChem CID 171534685) has the molecular formula C20H19F4N5O3 and a molecular weight of 453.40 g/mol. Its IUPAC name is N-[[1-(2,2-difluoroethyl)-5,6-difluorobenzimidazol-2-yl]-(1,4-dioxan-2-yl)methyl]-5-methylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(2,2-difluoroethyl)-5,6-difluorobenzimidazol-2-yl]-(1,4-dioxan-2-yl)methyl]-5-methylpyrazine-2-carboxamide
PubChem CID171534685
Molecular FormulaC20H19F4N5O3
Molecular Weight453.40 g/mol
Exact Mass453.14
IUPAC NameN-[[1-(2,2-difluoroethyl)-5,6-difluorobenzimidazol-2-yl]-(1,4-dioxan-2-yl)methyl]-5-methylpyrazine-2-carboxamide
SMILESCc1cnc(C(=O)NC(c2nc3cc(F)c(F)cc3n2CC(F)F)C2COCCO2)cn1
InChIInChI=1S/C20H19F4N5O3/c1-10-6-26-14(7-25-10)20(30)28-18(16-9-31-2-3-32-16)19-27-13-4-11(21)12(22)5-15(13)29(19)8-17(23)24/h4-7,16-18H,2-3,8-9H2,1H3,(H,28,30)
InChIKeyZEXCKEGDSMMMOL-UHFFFAOYSA-N
XLogP2.56
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,2-difluoroethyl)-5,6-difluorobenzimidazol-2-yl]-(1,4-dioxan-2-yl)methyl]-5-methylpyrazine-2-carboxamide?
The IUPAC name of N-[[1-(2,2-difluoroethyl)-5,6-difluorobenzimidazol-2-yl]-(1,4-dioxan-2-yl)methyl]-5-methylpyrazine-2-carboxamide (CID 171534685) is N-[[1-(2,2-difluoroethyl)-5,6-difluorobenzimidazol-2-yl]-(1,4-dioxan-2-yl)methyl]-5-methylpyrazine-2-carboxamide.
What is the SMILES notation for N-[[1-(2,2-difluoroethyl)-5,6-difluorobenzimidazol-2-yl]-(1,4-dioxan-2-yl)methyl]-5-methylpyrazine-2-carboxamide?
The canonical SMILES for N-[[1-(2,2-difluoroethyl)-5,6-difluorobenzimidazol-2-yl]-(1,4-dioxan-2-yl)methyl]-5-methylpyrazine-2-carboxamide is Cc1cnc(C(=O)NC(c2nc3cc(F)c(F)cc3n2CC(F)F)C2COCCO2)cn1.
What is the InChIKey of N-[[1-(2,2-difluoroethyl)-5,6-difluorobenzimidazol-2-yl]-(1,4-dioxan-2-yl)methyl]-5-methylpyrazine-2-carboxamide?
The InChIKey is ZEXCKEGDSMMMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N5O3/c1-10-6-26-14(7-25-10)20(30)28-18(16-9-31-2-3-32-16)19-27-13-4-11(21)12(22)5-15(13)29(19)8-17(23)24/h4-7,16-18H,2-3,8-9H2,1H3,(H,28,30).
What are the key properties of N-[[1-(2,2-difluoroethyl)-5,6-difluorobenzimidazol-2-yl]-(1,4-dioxan-2-yl)methyl]-5-methylpyrazine-2-carboxamide?
N-[[1-(2,2-difluoroethyl)-5,6-difluorobenzimidazol-2-yl]-(1,4-dioxan-2-yl)methyl]-5-methylpyrazine-2-carboxamide has a molecular weight of 453.40 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,2-difluoroethyl)-5,6-difluorobenzimidazol-2-yl]-(1,4-dioxan-2-yl)methyl]-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 171534685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).