3-[3-[4-(1-amino-2,2-difluoroethyl)-2-fluorophenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine

C25H22F3N5O4S — CID 59471744

IUPAC3-[3-[4-(1-amino-2,2-difluoroethyl)-2-fluorophenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine
SMILESNc1ncc(-c2ccc(S(=O)(=O)C3CCOC3)cc2)nc1-c1cc(-c2ccc(C(N)C(F)F)cc2F)no1
InChIInChI=1S/C25H22F3N5O4S/c26-18-9-14(22(29)24(27)28)3-6-17(18)19-10-21(37-33-19)23-25(30)31-11-20(32-23)13-1-4-15(5-2-13)38(34,35)16-7-8-36-12-16/h1-6,9-11,16,22,24H,7-8,12,29H2,(H2,30,31)
InChIKeyXWZZLHDTVQSRJD-UHFFFAOYSA-N
MW545.54 g/mol
LogP4.01
Rot. Bonds7

About 3-[3-[4-(1-amino-2,2-difluoroethyl)-2-fluorophenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine

3-[3-[4-(1-amino-2,2-difluoroethyl)-2-fluorophenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine (PubChem CID 59471744) has the molecular formula C25H22F3N5O4S and a molecular weight of 545.54 g/mol. Its IUPAC name is 3-[3-[4-(1-amino-2,2-difluoroethyl)-2-fluorophenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[3-[4-(1-amino-2,2-difluoroethyl)-2-fluorophenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine
PubChem CID59471744
Molecular FormulaC25H22F3N5O4S
Molecular Weight545.54 g/mol
Exact Mass545.13
IUPAC Name3-[3-[4-(1-amino-2,2-difluoroethyl)-2-fluorophenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine
SMILESNc1ncc(-c2ccc(S(=O)(=O)C3CCOC3)cc2)nc1-c1cc(-c2ccc(C(N)C(F)F)cc2F)no1
InChIInChI=1S/C25H22F3N5O4S/c26-18-9-14(22(29)24(27)28)3-6-17(18)19-10-21(37-33-19)23-25(30)31-11-20(32-23)13-1-4-15(5-2-13)38(34,35)16-7-8-36-12-16/h1-6,9-11,16,22,24H,7-8,12,29H2,(H2,30,31)
InChIKeyXWZZLHDTVQSRJD-UHFFFAOYSA-N
XLogP4.01
TPSA147.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.54
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1-amino-2,2-difluoroethyl)-2-fluorophenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine?
The IUPAC name of 3-[3-[4-(1-amino-2,2-difluoroethyl)-2-fluorophenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine (CID 59471744) is 3-[3-[4-(1-amino-2,2-difluoroethyl)-2-fluorophenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine.
What is the SMILES notation for 3-[3-[4-(1-amino-2,2-difluoroethyl)-2-fluorophenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine?
The canonical SMILES for 3-[3-[4-(1-amino-2,2-difluoroethyl)-2-fluorophenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine is Nc1ncc(-c2ccc(S(=O)(=O)C3CCOC3)cc2)nc1-c1cc(-c2ccc(C(N)C(F)F)cc2F)no1.
What is the InChIKey of 3-[3-[4-(1-amino-2,2-difluoroethyl)-2-fluorophenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine?
The InChIKey is XWZZLHDTVQSRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O4S/c26-18-9-14(22(29)24(27)28)3-6-17(18)19-10-21(37-33-19)23-25(30)31-11-20(32-23)13-1-4-15(5-2-13)38(34,35)16-7-8-36-12-16/h1-6,9-11,16,22,24H,7-8,12,29H2,(H2,30,31).
What are the key properties of 3-[3-[4-(1-amino-2,2-difluoroethyl)-2-fluorophenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine?
3-[3-[4-(1-amino-2,2-difluoroethyl)-2-fluorophenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine has a molecular weight of 545.54 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1-amino-2,2-difluoroethyl)-2-fluorophenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine is sourced from PubChem (CID 59471744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).