N-(2,2-difluoroethyl)-1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-6-methoxybenzimidazole-4-carboxamide

C18H17F4N5O3 — CID 155126862

IUPACN-(2,2-difluoroethyl)-1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-6-methoxybenzimidazole-4-carboxamide
SMILESCOc1cc(C(=O)NCC(F)F)c2ncn(Cc3ncnc(OC(F)F)c3C)c2c1
InChIInChI=1S/C18H17F4N5O3/c1-9-12(24-7-25-17(9)30-18(21)22)6-27-8-26-15-11(16(28)23-5-14(19)20)3-10(29-2)4-13(15)27/h3-4,7-8,14,18H,5-6H2,1-2H3,(H,23,28)
InChIKeyVAGUTCVSYFZGHO-UHFFFAOYSA-N
MW427.36 g/mol
LogP2.79
Rot. Bonds8

About N-(2,2-difluoroethyl)-1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-6-methoxybenzimidazole-4-carboxamide

N-(2,2-difluoroethyl)-1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-6-methoxybenzimidazole-4-carboxamide (PubChem CID 155126862) has the molecular formula C18H17F4N5O3 and a molecular weight of 427.36 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-6-methoxybenzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-6-methoxybenzimidazole-4-carboxamide
PubChem CID155126862
Molecular FormulaC18H17F4N5O3
Molecular Weight427.36 g/mol
Exact Mass427.13
IUPAC NameN-(2,2-difluoroethyl)-1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-6-methoxybenzimidazole-4-carboxamide
SMILESCOc1cc(C(=O)NCC(F)F)c2ncn(Cc3ncnc(OC(F)F)c3C)c2c1
InChIInChI=1S/C18H17F4N5O3/c1-9-12(24-7-25-17(9)30-18(21)22)6-27-8-26-15-11(16(28)23-5-14(19)20)3-10(29-2)4-13(15)27/h3-4,7-8,14,18H,5-6H2,1-2H3,(H,23,28)
InChIKeyVAGUTCVSYFZGHO-UHFFFAOYSA-N
XLogP2.79
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-6-methoxybenzimidazole-4-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-6-methoxybenzimidazole-4-carboxamide (CID 155126862) is N-(2,2-difluoroethyl)-1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-6-methoxybenzimidazole-4-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-6-methoxybenzimidazole-4-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-6-methoxybenzimidazole-4-carboxamide is COc1cc(C(=O)NCC(F)F)c2ncn(Cc3ncnc(OC(F)F)c3C)c2c1.
What is the InChIKey of N-(2,2-difluoroethyl)-1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-6-methoxybenzimidazole-4-carboxamide?
The InChIKey is VAGUTCVSYFZGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N5O3/c1-9-12(24-7-25-17(9)30-18(21)22)6-27-8-26-15-11(16(28)23-5-14(19)20)3-10(29-2)4-13(15)27/h3-4,7-8,14,18H,5-6H2,1-2H3,(H,23,28).
What are the key properties of N-(2,2-difluoroethyl)-1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-6-methoxybenzimidazole-4-carboxamide?
N-(2,2-difluoroethyl)-1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-6-methoxybenzimidazole-4-carboxamide has a molecular weight of 427.36 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-1-[[6-(difluoromethoxy)-5-methylpyrimidin-4-yl]methyl]-6-methoxybenzimidazole-4-carboxamide is sourced from PubChem (CID 155126862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).