5,8-difluoro-4-[2-methyl-6-(2-methylpyrimidin-4-yl)-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline

C24H16F2N8 — CID 134372828

IUPAC5,8-difluoro-4-[2-methyl-6-(2-methylpyrimidin-4-yl)-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline
SMILESCc1nccc(-c2cc(-c3ncn[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)n1
InChIInChI=1S/C24H16F2N8/c1-12-27-7-5-18(31-12)14-9-15(24-29-11-30-33-24)22-20(10-14)34(13(2)32-22)19-6-8-28-23-17(26)4-3-16(25)21(19)23/h3-11H,1-2H3,(H,29,30,33)
InChIKeyUKNFKMCRDXQKMX-UHFFFAOYSA-N
MW454.44 g/mol
LogP4.71
Rot. Bonds3

About 5,8-difluoro-4-[2-methyl-6-(2-methylpyrimidin-4-yl)-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline

5,8-difluoro-4-[2-methyl-6-(2-methylpyrimidin-4-yl)-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline (PubChem CID 134372828) has the molecular formula C24H16F2N8 and a molecular weight of 454.44 g/mol. Its IUPAC name is 5,8-difluoro-4-[2-methyl-6-(2-methylpyrimidin-4-yl)-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline.

Molecular Properties

Compound Name5,8-difluoro-4-[2-methyl-6-(2-methylpyrimidin-4-yl)-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline
PubChem CID134372828
Molecular FormulaC24H16F2N8
Molecular Weight454.44 g/mol
Exact Mass454.15
IUPAC Name5,8-difluoro-4-[2-methyl-6-(2-methylpyrimidin-4-yl)-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline
SMILESCc1nccc(-c2cc(-c3ncn[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)n1
InChIInChI=1S/C24H16F2N8/c1-12-27-7-5-18(31-12)14-9-15(24-29-11-30-33-24)22-20(10-14)34(13(2)32-22)19-6-8-28-23-17(26)4-3-16(25)21(19)23/h3-11H,1-2H3,(H,29,30,33)
InChIKeyUKNFKMCRDXQKMX-UHFFFAOYSA-N
XLogP4.71
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-4-[2-methyl-6-(2-methylpyrimidin-4-yl)-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline?
The IUPAC name of 5,8-difluoro-4-[2-methyl-6-(2-methylpyrimidin-4-yl)-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline (CID 134372828) is 5,8-difluoro-4-[2-methyl-6-(2-methylpyrimidin-4-yl)-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline.
What is the SMILES notation for 5,8-difluoro-4-[2-methyl-6-(2-methylpyrimidin-4-yl)-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline?
The canonical SMILES for 5,8-difluoro-4-[2-methyl-6-(2-methylpyrimidin-4-yl)-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline is Cc1nccc(-c2cc(-c3ncn[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)n1.
What is the InChIKey of 5,8-difluoro-4-[2-methyl-6-(2-methylpyrimidin-4-yl)-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline?
The InChIKey is UKNFKMCRDXQKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N8/c1-12-27-7-5-18(31-12)14-9-15(24-29-11-30-33-24)22-20(10-14)34(13(2)32-22)19-6-8-28-23-17(26)4-3-16(25)21(19)23/h3-11H,1-2H3,(H,29,30,33).
What are the key properties of 5,8-difluoro-4-[2-methyl-6-(2-methylpyrimidin-4-yl)-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline?
5,8-difluoro-4-[2-methyl-6-(2-methylpyrimidin-4-yl)-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline has a molecular weight of 454.44 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-difluoro-4-[2-methyl-6-(2-methylpyrimidin-4-yl)-4-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]quinoline is sourced from PubChem (CID 134372828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).