3-[3-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine

C28H30FN5O4S — CID 59471938

IUPAC3-[3-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine
SMILESCC(CF)NCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C5CCOCC5)cc4)cnc3N)on2)cc1
InChIInChI=1S/C28H30FN5O4S/c1-18(15-29)31-16-19-2-4-20(5-3-19)24-14-26(38-34-24)27-28(30)32-17-25(33-27)21-6-8-22(9-7-21)39(35,36)23-10-12-37-13-11-23/h2-9,14,17-18,23,31H,10-13,15-16H2,1H3,(H2,30,32)
InChIKeyQKFDKGGXJUBTPL-UHFFFAOYSA-N
MW551.64 g/mol
LogP4.45
Rot. Bonds9

About 3-[3-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine

3-[3-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine (PubChem CID 59471938) has the molecular formula C28H30FN5O4S and a molecular weight of 551.64 g/mol. Its IUPAC name is 3-[3-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[3-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine
PubChem CID59471938
Molecular FormulaC28H30FN5O4S
Molecular Weight551.64 g/mol
Exact Mass551.20
IUPAC Name3-[3-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine
SMILESCC(CF)NCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C5CCOCC5)cc4)cnc3N)on2)cc1
InChIInChI=1S/C28H30FN5O4S/c1-18(15-29)31-16-19-2-4-20(5-3-19)24-14-26(38-34-24)27-28(30)32-17-25(33-27)21-6-8-22(9-7-21)39(35,36)23-10-12-37-13-11-23/h2-9,14,17-18,23,31H,10-13,15-16H2,1H3,(H2,30,32)
InChIKeyQKFDKGGXJUBTPL-UHFFFAOYSA-N
XLogP4.45
TPSA133.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.64
LogP ≤ 54.45
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-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine?
The IUPAC name of 3-[3-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine (CID 59471938) is 3-[3-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine.
What is the SMILES notation for 3-[3-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine?
The canonical SMILES for 3-[3-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine is CC(CF)NCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C5CCOCC5)cc4)cnc3N)on2)cc1.
What is the InChIKey of 3-[3-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine?
The InChIKey is QKFDKGGXJUBTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O4S/c1-18(15-29)31-16-19-2-4-20(5-3-19)24-14-26(38-34-24)27-28(30)32-17-25(33-27)21-6-8-22(9-7-21)39(35,36)23-10-12-37-13-11-23/h2-9,14,17-18,23,31H,10-13,15-16H2,1H3,(H2,30,32).
What are the key properties of 3-[3-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine?
3-[3-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine has a molecular weight of 551.64 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine is sourced from PubChem (CID 59471938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).