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

C26H28FN5O3S — CID 46831429

IUPAC3-[3-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
SMILESCC(CF)NCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1
InChIInChI=1S/C26H28FN5O3S/c1-16(2)36(33,34)21-10-8-20(9-11-21)23-15-30-26(28)25(31-23)24-12-22(32-35-24)19-6-4-18(5-7-19)14-29-17(3)13-27/h4-12,15-17,29H,13-14H2,1-3H3,(H2,28,30)
InChIKeyVCGIBNRPBKHMEN-UHFFFAOYSA-N
MW509.61 g/mol
LogP4.68
Rot. Bonds9

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

3-[3-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine (PubChem CID 46831429) has the molecular formula C26H28FN5O3S and a molecular weight of 509.61 g/mol. Its IUPAC name is 3-[3-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine.

Molecular Properties

Compound Name3-[3-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
PubChem CID46831429
Molecular FormulaC26H28FN5O3S
Molecular Weight509.61 g/mol
Exact Mass509.19
IUPAC Name3-[3-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
SMILESCC(CF)NCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1
InChIInChI=1S/C26H28FN5O3S/c1-16(2)36(33,34)21-10-8-20(9-11-21)23-15-30-26(28)25(31-23)24-12-22(32-35-24)19-6-4-18(5-7-19)14-29-17(3)13-27/h4-12,15-17,29H,13-14H2,1-3H3,(H2,28,30)
InChIKeyVCGIBNRPBKHMEN-UHFFFAOYSA-N
XLogP4.68
TPSA124.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
The IUPAC name of 3-[3-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine (CID 46831429) is 3-[3-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)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-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
The canonical SMILES for 3-[3-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine is CC(CF)NCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)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-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
The InChIKey is VCGIBNRPBKHMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3S/c1-16(2)36(33,34)21-10-8-20(9-11-21)23-15-30-26(28)25(31-23)24-12-22(32-35-24)19-6-4-18(5-7-19)14-29-17(3)13-27/h4-12,15-17,29H,13-14H2,1-3H3,(H2,28,30).
What are the key properties of 3-[3-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
3-[3-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine has a molecular weight of 509.61 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-propan-2-ylsulfonylphenyl)pyrazin-2-amine is sourced from PubChem (CID 46831429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).