[(2S)-2-[5-(1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C23H20N8O2 — CID 118355239

IUPAC[(2S)-2-[5-(1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC[C@H]2c2noc(-c3n[nH]c4ccccc34)n2)c1
InChIInChI=1S/C23H20N8O2/c1-14-8-9-18(31-24-10-11-25-31)16(13-14)23(32)30-12-4-7-19(30)21-26-22(33-29-21)20-15-5-2-3-6-17(15)27-28-20/h2-3,5-6,8-11,13,19H,4,7,12H2,1H3,(H,27,28)/t19-/m0/s1
InChIKeyDYGBJYDGCQFGPC-IBGZPJMESA-N
MW440.47 g/mol
LogP3.48
Rot. Bonds4

About [(2S)-2-[5-(1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(2S)-2-[5-(1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 118355239) has the molecular formula C23H20N8O2 and a molecular weight of 440.47 g/mol. Its IUPAC name is [(2S)-2-[5-(1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[5-(1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID118355239
Molecular FormulaC23H20N8O2
Molecular Weight440.47 g/mol
Exact Mass440.17
IUPAC Name[(2S)-2-[5-(1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC[C@H]2c2noc(-c3n[nH]c4ccccc34)n2)c1
InChIInChI=1S/C23H20N8O2/c1-14-8-9-18(31-24-10-11-25-31)16(13-14)23(32)30-12-4-7-19(30)21-26-22(33-29-21)20-15-5-2-3-6-17(15)27-28-20/h2-3,5-6,8-11,13,19H,4,7,12H2,1H3,(H,27,28)/t19-/m0/s1
InChIKeyDYGBJYDGCQFGPC-IBGZPJMESA-N
XLogP3.48
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-(1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-[5-(1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 118355239) is [(2S)-2-[5-(1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-[5-(1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-[5-(1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@H]2c2noc(-c3n[nH]c4ccccc34)n2)c1.
What is the InChIKey of [(2S)-2-[5-(1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is DYGBJYDGCQFGPC-IBGZPJMESA-N. The full InChI is InChI=1S/C23H20N8O2/c1-14-8-9-18(31-24-10-11-25-31)16(13-14)23(32)30-12-4-7-19(30)21-26-22(33-29-21)20-15-5-2-3-6-17(15)27-28-20/h2-3,5-6,8-11,13,19H,4,7,12H2,1H3,(H,27,28)/t19-/m0/s1.
What are the key properties of [(2S)-2-[5-(1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(2S)-2-[5-(1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 440.47 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-(1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118355239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).