2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-3,5-difluorophenyl]methyl]guanidine

C24H23F2N7O3S — CID 167438372

IUPAC2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-3,5-difluorophenyl]methyl]guanidine
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4c(F)cc(CN=C(N)N)cc4F)no3)n2)cc1
InChIInChI=1S/C24H23F2N7O3S/c1-12(2)37(34,35)15-5-3-14(4-6-15)19-11-30-23(27)22(32-19)20-9-18(33-36-20)21-16(25)7-13(8-17(21)26)10-31-24(28)29/h3-9,11-12H,10H2,1-2H3,(H2,27,30)(H4,28,29,31)
InChIKeyDRIVPABHOPARDV-UHFFFAOYSA-N
MW527.56 g/mol
LogP3.28
Rot. Bonds7

About 2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-3,5-difluorophenyl]methyl]guanidine

2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-3,5-difluorophenyl]methyl]guanidine (PubChem CID 167438372) has the molecular formula C24H23F2N7O3S and a molecular weight of 527.56 g/mol. Its IUPAC name is 2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-3,5-difluorophenyl]methyl]guanidine.

Molecular Properties

Compound Name2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-3,5-difluorophenyl]methyl]guanidine
PubChem CID167438372
Molecular FormulaC24H23F2N7O3S
Molecular Weight527.56 g/mol
Exact Mass527.16
IUPAC Name2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-3,5-difluorophenyl]methyl]guanidine
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4c(F)cc(CN=C(N)N)cc4F)no3)n2)cc1
InChIInChI=1S/C24H23F2N7O3S/c1-12(2)37(34,35)15-5-3-14(4-6-15)19-11-30-23(27)22(32-19)20-9-18(33-36-20)21-16(25)7-13(8-17(21)26)10-31-24(28)29/h3-9,11-12H,10H2,1-2H3,(H2,27,30)(H4,28,29,31)
InChIKeyDRIVPABHOPARDV-UHFFFAOYSA-N
XLogP3.28
TPSA176.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.56
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-3,5-difluorophenyl]methyl]guanidine?
The IUPAC name of 2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-3,5-difluorophenyl]methyl]guanidine (CID 167438372) is 2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-3,5-difluorophenyl]methyl]guanidine.
What is the SMILES notation for 2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-3,5-difluorophenyl]methyl]guanidine?
The canonical SMILES for 2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-3,5-difluorophenyl]methyl]guanidine is CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4c(F)cc(CN=C(N)N)cc4F)no3)n2)cc1.
What is the InChIKey of 2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-3,5-difluorophenyl]methyl]guanidine?
The InChIKey is DRIVPABHOPARDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N7O3S/c1-12(2)37(34,35)15-5-3-14(4-6-15)19-11-30-23(27)22(32-19)20-9-18(33-36-20)21-16(25)7-13(8-17(21)26)10-31-24(28)29/h3-9,11-12H,10H2,1-2H3,(H2,27,30)(H4,28,29,31).
What are the key properties of 2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-3,5-difluorophenyl]methyl]guanidine?
2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-3,5-difluorophenyl]methyl]guanidine has a molecular weight of 527.56 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]-3,5-difluorophenyl]methyl]guanidine is sourced from PubChem (CID 167438372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).