2-[1-(difluoromethyl)-4-(2,4-difluorophenyl)pyrrol-3-yl]-1-ethyl-N-methylbenzimidazole-5-carboxamide

C22H18F4N4O — CID 176978743

IUPAC2-[1-(difluoromethyl)-4-(2,4-difluorophenyl)pyrrol-3-yl]-1-ethyl-N-methylbenzimidazole-5-carboxamide
SMILESCCn1c(-c2cn(C(F)F)cc2-c2ccc(F)cc2F)nc2cc(C(=O)NC)ccc21
InChIInChI=1S/C22H18F4N4O/c1-3-30-19-7-4-12(21(31)27-2)8-18(19)28-20(30)16-11-29(22(25)26)10-15(16)14-6-5-13(23)9-17(14)24/h4-11,22H,3H2,1-2H3,(H,27,31)
InChIKeyODGGCFMYSPMCRR-UHFFFAOYSA-N
MW430.41 g/mol
LogP5.22
Rot. Bonds5

About 2-[1-(difluoromethyl)-4-(2,4-difluorophenyl)pyrrol-3-yl]-1-ethyl-N-methylbenzimidazole-5-carboxamide

2-[1-(difluoromethyl)-4-(2,4-difluorophenyl)pyrrol-3-yl]-1-ethyl-N-methylbenzimidazole-5-carboxamide (PubChem CID 176978743) has the molecular formula C22H18F4N4O and a molecular weight of 430.41 g/mol. Its IUPAC name is 2-[1-(difluoromethyl)-4-(2,4-difluorophenyl)pyrrol-3-yl]-1-ethyl-N-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[1-(difluoromethyl)-4-(2,4-difluorophenyl)pyrrol-3-yl]-1-ethyl-N-methylbenzimidazole-5-carboxamide
PubChem CID176978743
Molecular FormulaC22H18F4N4O
Molecular Weight430.41 g/mol
Exact Mass430.14
IUPAC Name2-[1-(difluoromethyl)-4-(2,4-difluorophenyl)pyrrol-3-yl]-1-ethyl-N-methylbenzimidazole-5-carboxamide
SMILESCCn1c(-c2cn(C(F)F)cc2-c2ccc(F)cc2F)nc2cc(C(=O)NC)ccc21
InChIInChI=1S/C22H18F4N4O/c1-3-30-19-7-4-12(21(31)27-2)8-18(19)28-20(30)16-11-29(22(25)26)10-15(16)14-6-5-13(23)9-17(14)24/h4-11,22H,3H2,1-2H3,(H,27,31)
InChIKeyODGGCFMYSPMCRR-UHFFFAOYSA-N
XLogP5.22
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.41
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethyl)-4-(2,4-difluorophenyl)pyrrol-3-yl]-1-ethyl-N-methylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[1-(difluoromethyl)-4-(2,4-difluorophenyl)pyrrol-3-yl]-1-ethyl-N-methylbenzimidazole-5-carboxamide (CID 176978743) is 2-[1-(difluoromethyl)-4-(2,4-difluorophenyl)pyrrol-3-yl]-1-ethyl-N-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[1-(difluoromethyl)-4-(2,4-difluorophenyl)pyrrol-3-yl]-1-ethyl-N-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[1-(difluoromethyl)-4-(2,4-difluorophenyl)pyrrol-3-yl]-1-ethyl-N-methylbenzimidazole-5-carboxamide is CCn1c(-c2cn(C(F)F)cc2-c2ccc(F)cc2F)nc2cc(C(=O)NC)ccc21.
What is the InChIKey of 2-[1-(difluoromethyl)-4-(2,4-difluorophenyl)pyrrol-3-yl]-1-ethyl-N-methylbenzimidazole-5-carboxamide?
The InChIKey is ODGGCFMYSPMCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N4O/c1-3-30-19-7-4-12(21(31)27-2)8-18(19)28-20(30)16-11-29(22(25)26)10-15(16)14-6-5-13(23)9-17(14)24/h4-11,22H,3H2,1-2H3,(H,27,31).
What are the key properties of 2-[1-(difluoromethyl)-4-(2,4-difluorophenyl)pyrrol-3-yl]-1-ethyl-N-methylbenzimidazole-5-carboxamide?
2-[1-(difluoromethyl)-4-(2,4-difluorophenyl)pyrrol-3-yl]-1-ethyl-N-methylbenzimidazole-5-carboxamide has a molecular weight of 430.41 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(difluoromethyl)-4-(2,4-difluorophenyl)pyrrol-3-yl]-1-ethyl-N-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 176978743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).