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

C19H17ClN6O — CID 42511441

IUPAC6-chloro-2-[(2S)-1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl]-1H-benzimidazole
SMILESCc1ccc(-c2cnnc(N3CCC[C@H]3c3nc4ccc(Cl)cc4[nH]3)n2)o1
InChIInChI=1S/C19H17ClN6O/c1-11-4-7-17(27-11)15-10-21-25-19(24-15)26-8-2-3-16(26)18-22-13-6-5-12(20)9-14(13)23-18/h4-7,9-10,16H,2-3,8H2,1H3,(H,22,23)/t16-/m0/s1
InChIKeyPUUGCSVAXUILHO-INIZCTEOSA-N
MW380.84 g/mol
LogP4.31
Rot. Bonds3

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

6-chloro-2-[(2S)-1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 42511441) has the molecular formula C19H17ClN6O and a molecular weight of 380.84 g/mol. Its IUPAC name is 6-chloro-2-[(2S)-1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-chloro-2-[(2S)-1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl]-1H-benzimidazole
PubChem CID42511441
Molecular FormulaC19H17ClN6O
Molecular Weight380.84 g/mol
Exact Mass380.12
IUPAC Name6-chloro-2-[(2S)-1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl]-1H-benzimidazole
SMILESCc1ccc(-c2cnnc(N3CCC[C@H]3c3nc4ccc(Cl)cc4[nH]3)n2)o1
InChIInChI=1S/C19H17ClN6O/c1-11-4-7-17(27-11)15-10-21-25-19(24-15)26-8-2-3-16(26)18-22-13-6-5-12(20)9-14(13)23-18/h4-7,9-10,16H,2-3,8H2,1H3,(H,22,23)/t16-/m0/s1
InChIKeyPUUGCSVAXUILHO-INIZCTEOSA-N
XLogP4.31
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-2-[1-[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl]-1H-benzimidazole
CID 45186323
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CID 96536005
5-[2-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-3-methyl-1,2,4-thiadiazole
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2-[(2R)-1-(5-fluoropyrimidin-2-yl)pyrrolidin-2-yl]-6-methyl-1H-benzimidazole
CID 125419133
[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone
CID 70732393
6-methyl-2-[1-[5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]pyrrolidin-2-yl]-1H-benzimidazole
CID 45248260
[2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
CID 69256155
[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-(5-methylfuran-2-yl)-1,2-oxazol-3-yl]methanone
CID 146024697
6-methyl-2-[1-[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]pyrrolidin-2-yl]-1H-benzimidazole
CID 46992019
[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(1,2-oxazol-3-yl)methanone
CID 29214805
6-methoxy-2-(1-methylpyrrolidin-2-yl)-1H-benzimidazole
CID 170441623
1H-benzimidazol-2-yl-[2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 119064094

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(2S)-1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl]-1H-benzimidazole?
The IUPAC name of 6-chloro-2-[(2S)-1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl]-1H-benzimidazole (CID 42511441) is 6-chloro-2-[(2S)-1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl]-1H-benzimidazole.
What is the SMILES notation for 6-chloro-2-[(2S)-1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl]-1H-benzimidazole?
The canonical SMILES for 6-chloro-2-[(2S)-1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl]-1H-benzimidazole is Cc1ccc(-c2cnnc(N3CCC[C@H]3c3nc4ccc(Cl)cc4[nH]3)n2)o1.
What is the InChIKey of 6-chloro-2-[(2S)-1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl]-1H-benzimidazole?
The InChIKey is PUUGCSVAXUILHO-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17ClN6O/c1-11-4-7-17(27-11)15-10-21-25-19(24-15)26-8-2-3-16(26)18-22-13-6-5-12(20)9-14(13)23-18/h4-7,9-10,16H,2-3,8H2,1H3,(H,22,23)/t16-/m0/s1.
What are the key properties of 6-chloro-2-[(2S)-1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl]-1H-benzimidazole?
6-chloro-2-[(2S)-1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl]-1H-benzimidazole has a molecular weight of 380.84 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(2S)-1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]pyrrolidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 42511441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).