6-chloro-2-[1-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl]-1H-benzimidazole

C21H18ClFN6O — CID 45186323

IUPAC6-chloro-2-[1-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl]-1H-benzimidazole
SMILESCOc1ccc(-c2cnnc(N3CCCC3c3nc4ccc(Cl)cc4[nH]3)n2)cc1F
InChIInChI=1S/C21H18ClFN6O/c1-30-19-7-4-12(9-14(19)23)17-11-24-28-21(27-17)29-8-2-3-18(29)20-25-15-6-5-13(22)10-16(15)26-20/h4-7,9-11,18H,2-3,8H2,1H3,(H,25,26)
InChIKeyVRTVFJHWEIUJGR-UHFFFAOYSA-N
MW424.87 g/mol
LogP4.56
Rot. Bonds4

About 6-chloro-2-[1-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl]-1H-benzimidazole

6-chloro-2-[1-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 45186323) has the molecular formula C21H18ClFN6O and a molecular weight of 424.87 g/mol. Its IUPAC name is 6-chloro-2-[1-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-chloro-2-[1-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl]-1H-benzimidazole
PubChem CID45186323
Molecular FormulaC21H18ClFN6O
Molecular Weight424.87 g/mol
Exact Mass424.12
IUPAC Name6-chloro-2-[1-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl]-1H-benzimidazole
SMILESCOc1ccc(-c2cnnc(N3CCCC3c3nc4ccc(Cl)cc4[nH]3)n2)cc1F
InChIInChI=1S/C21H18ClFN6O/c1-30-19-7-4-12(9-14(19)23)17-11-24-28-21(27-17)29-8-2-3-18(29)20-25-15-6-5-13(22)10-16(15)26-20/h4-7,9-11,18H,2-3,8H2,1H3,(H,25,26)
InChIKeyVRTVFJHWEIUJGR-UHFFFAOYSA-N
XLogP4.56
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.87
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-2-[(2S)-1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl]-1H-benzimidazole
CID 42511441
2-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine
CID 96536005
3-(3,4-dimethylpiperazin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazine
CID 45211897
2-[(2R)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-2-yl]-6-methyl-1H-benzimidazole
CID 125419133
[2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
CID 69256155
5-[2-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-3-methyl-1,2,4-thiadiazole
CID 128727736
5-(4-fluorophenyl)-3-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]-1,2,4-triazine
CID 26399104
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 25388924
2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2,6-dimethoxyphenyl)acetamide
CID 1429729
2-[[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-5-methoxy-1H-pyridin-4-one
CID 95712652
6-methoxy-2-(1-methylpyrrolidin-2-yl)-1H-benzimidazole
CID 170441623
2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 43815822

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[1-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl]-1H-benzimidazole?
The IUPAC name of 6-chloro-2-[1-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl]-1H-benzimidazole (CID 45186323) is 6-chloro-2-[1-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl]-1H-benzimidazole.
What is the SMILES notation for 6-chloro-2-[1-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl]-1H-benzimidazole?
The canonical SMILES for 6-chloro-2-[1-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl]-1H-benzimidazole is COc1ccc(-c2cnnc(N3CCCC3c3nc4ccc(Cl)cc4[nH]3)n2)cc1F.
What is the InChIKey of 6-chloro-2-[1-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl]-1H-benzimidazole?
The InChIKey is VRTVFJHWEIUJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6O/c1-30-19-7-4-12(9-14(19)23)17-11-24-28-21(27-17)29-8-2-3-18(29)20-25-15-6-5-13(22)10-16(15)26-20/h4-7,9-11,18H,2-3,8H2,1H3,(H,25,26).
What are the key properties of 6-chloro-2-[1-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl]-1H-benzimidazole?
6-chloro-2-[1-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl]-1H-benzimidazole has a molecular weight of 424.87 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[1-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 45186323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).