3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine

C28H28FN5O5S — CID 46831991

IUPAC3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine
SMILESNc1ncc(-c2ccc(S(=O)(=O)C3CCOC3)cc2)nc1-c1cc(-c2ccc(CN[C@H]3CCOC3)cc2F)no1
InChIInChI=1S/C28H28FN5O5S/c29-23-11-17(13-31-19-7-9-37-15-19)1-6-22(23)24-12-26(39-34-24)27-28(30)32-14-25(33-27)18-2-4-20(5-3-18)40(35,36)21-8-10-38-16-21/h1-6,11-12,14,19,21,31H,7-10,13,15-16H2,(H2,30,32)/t19-,21?/m0/s1
InChIKeyUVBBJFFURVAKIB-ZQRQZVKFSA-N
MW565.63 g/mol
LogP3.63
Rot. Bonds8

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

3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine (PubChem CID 46831991) has the molecular formula C28H28FN5O5S and a molecular weight of 565.63 g/mol. Its IUPAC name is 3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine
PubChem CID46831991
Molecular FormulaC28H28FN5O5S
Molecular Weight565.63 g/mol
Exact Mass565.18
IUPAC Name3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine
SMILESNc1ncc(-c2ccc(S(=O)(=O)C3CCOC3)cc2)nc1-c1cc(-c2ccc(CN[C@H]3CCOC3)cc2F)no1
InChIInChI=1S/C28H28FN5O5S/c29-23-11-17(13-31-19-7-9-37-15-19)1-6-22(23)24-12-26(39-34-24)27-28(30)32-14-25(33-27)18-2-4-20(5-3-18)40(35,36)21-8-10-38-16-21/h1-6,11-12,14,19,21,31H,7-10,13,15-16H2,(H2,30,32)/t19-,21?/m0/s1
InChIKeyUVBBJFFURVAKIB-ZQRQZVKFSA-N
XLogP3.63
TPSA142.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.63
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine?
The IUPAC name of 3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine (CID 46831991) is 3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine.
What is the SMILES notation for 3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine?
The canonical SMILES for 3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-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(CN[C@H]3CCOC3)cc2F)no1.
What is the InChIKey of 3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine?
The InChIKey is UVBBJFFURVAKIB-ZQRQZVKFSA-N. The full InChI is InChI=1S/C28H28FN5O5S/c29-23-11-17(13-31-19-7-9-37-15-19)1-6-22(23)24-12-26(39-34-24)27-28(30)32-14-25(33-27)18-2-4-20(5-3-18)40(35,36)21-8-10-38-16-21/h1-6,11-12,14,19,21,31H,7-10,13,15-16H2,(H2,30,32)/t19-,21?/m0/s1.
What are the key properties of 3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine?
3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine has a molecular weight of 565.63 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine is sourced from PubChem (CID 46831991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).