N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide

C21H20N6O2 — CID 90192114

IUPACN-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide
SMILESCc1ccn2ccnc(N3CC[C@H](NC(=O)c4noc(-c5ccccc5)n4)C3)c12
InChIInChI=1S/C21H20N6O2/c1-14-7-10-26-12-9-22-19(17(14)26)27-11-8-16(13-27)23-20(28)18-24-21(29-25-18)15-5-3-2-4-6-15/h2-7,9-10,12,16H,8,11,13H2,1H3,(H,23,28)/t16-/m0/s1
InChIKeyCEDAQXXCXRQKNG-INIZCTEOSA-N
MW388.43 g/mol
LogP2.70
Rot. Bonds4

About N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide

N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide (PubChem CID 90192114) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide
PubChem CID90192114
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC NameN-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide
SMILESCc1ccn2ccnc(N3CC[C@H](NC(=O)c4noc(-c5ccccc5)n4)C3)c12
InChIInChI=1S/C21H20N6O2/c1-14-7-10-26-12-9-22-19(17(14)26)27-11-8-16(13-27)23-20(28)18-24-21(29-25-18)15-5-3-2-4-6-15/h2-7,9-10,12,16H,8,11,13H2,1H3,(H,23,28)/t16-/m0/s1
InChIKeyCEDAQXXCXRQKNG-INIZCTEOSA-N
XLogP2.70
TPSA88.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide (CID 90192114) is N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide is Cc1ccn2ccnc(N3CC[C@H](NC(=O)c4noc(-c5ccccc5)n4)C3)c12.
What is the InChIKey of N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is CEDAQXXCXRQKNG-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-14-7-10-26-12-9-22-19(17(14)26)27-11-8-16(13-27)23-20(28)18-24-21(29-25-18)15-5-3-2-4-6-15/h2-7,9-10,12,16H,8,11,13H2,1H3,(H,23,28)/t16-/m0/s1.
What are the key properties of N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide?
N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 388.43 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 90192114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).