5-N-(3-chlorophenyl)-6-N-[(3,3-difluorocyclobutyl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

C15H13ClF2N6O — CID 169155511

IUPAC5-N-(3-chlorophenyl)-6-N-[(3,3-difluorocyclobutyl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESFC1(F)CC(CNc2nc3nonc3nc2Nc2cccc(Cl)c2)C1
InChIInChI=1S/C15H13ClF2N6O/c16-9-2-1-3-10(4-9)20-12-11(19-7-8-5-15(17,18)6-8)21-13-14(22-12)24-25-23-13/h1-4,8H,5-7H2,(H,19,21,23)(H,20,22,24)
InChIKeyLNDOSVAWYIJLGO-UHFFFAOYSA-N
MW366.76 g/mol
LogP3.87
Rot. Bonds5

About 5-N-(3-chlorophenyl)-6-N-[(3,3-difluorocyclobutyl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

5-N-(3-chlorophenyl)-6-N-[(3,3-difluorocyclobutyl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (PubChem CID 169155511) has the molecular formula C15H13ClF2N6O and a molecular weight of 366.76 g/mol. Its IUPAC name is 5-N-(3-chlorophenyl)-6-N-[(3,3-difluorocyclobutyl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

Molecular Properties

Compound Name5-N-(3-chlorophenyl)-6-N-[(3,3-difluorocyclobutyl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
PubChem CID169155511
Molecular FormulaC15H13ClF2N6O
Molecular Weight366.76 g/mol
Exact Mass366.08
IUPAC Name5-N-(3-chlorophenyl)-6-N-[(3,3-difluorocyclobutyl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
SMILESFC1(F)CC(CNc2nc3nonc3nc2Nc2cccc(Cl)c2)C1
InChIInChI=1S/C15H13ClF2N6O/c16-9-2-1-3-10(4-9)20-12-11(19-7-8-5-15(17,18)6-8)21-13-14(22-12)24-25-23-13/h1-4,8H,5-7H2,(H,19,21,23)(H,20,22,24)
InChIKeyLNDOSVAWYIJLGO-UHFFFAOYSA-N
XLogP3.87
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.76
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-N-(3-chlorophenyl)-6-N-[(3,3-difluorocyclobutyl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The IUPAC name of 5-N-(3-chlorophenyl)-6-N-[(3,3-difluorocyclobutyl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (CID 169155511) is 5-N-(3-chlorophenyl)-6-N-[(3,3-difluorocyclobutyl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.
What is the SMILES notation for 5-N-(3-chlorophenyl)-6-N-[(3,3-difluorocyclobutyl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The canonical SMILES for 5-N-(3-chlorophenyl)-6-N-[(3,3-difluorocyclobutyl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is FC1(F)CC(CNc2nc3nonc3nc2Nc2cccc(Cl)c2)C1.
What is the InChIKey of 5-N-(3-chlorophenyl)-6-N-[(3,3-difluorocyclobutyl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
The InChIKey is LNDOSVAWYIJLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2N6O/c16-9-2-1-3-10(4-9)20-12-11(19-7-8-5-15(17,18)6-8)21-13-14(22-12)24-25-23-13/h1-4,8H,5-7H2,(H,19,21,23)(H,20,22,24).
What are the key properties of 5-N-(3-chlorophenyl)-6-N-[(3,3-difluorocyclobutyl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?
5-N-(3-chlorophenyl)-6-N-[(3,3-difluorocyclobutyl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine has a molecular weight of 366.76 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-chlorophenyl)-6-N-[(3,3-difluorocyclobutyl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is sourced from PubChem (CID 169155511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).