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

C26H26FN5O4S — CID 46831992

IUPAC3-[3-[4-(ethylaminomethyl)-2-fluorophenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine
SMILESCCNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C5CCOC5)cc4)cnc3N)on2)c(F)c1
InChIInChI=1S/C26H26FN5O4S/c1-2-29-13-16-3-8-20(21(27)11-16)22-12-24(36-32-22)25-26(28)30-14-23(31-25)17-4-6-18(7-5-17)37(33,34)19-9-10-35-15-19/h3-8,11-12,14,19,29H,2,9-10,13,15H2,1H3,(H2,28,30)
InChIKeyUXCMKWDHLPYGBP-UHFFFAOYSA-N
MW523.59 g/mol
LogP3.86
Rot. Bonds8

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

3-[3-[4-(ethylaminomethyl)-2-fluorophenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine (PubChem CID 46831992) has the molecular formula C26H26FN5O4S and a molecular weight of 523.59 g/mol. Its IUPAC name is 3-[3-[4-(ethylaminomethyl)-2-fluorophenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[3-[4-(ethylaminomethyl)-2-fluorophenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine
PubChem CID46831992
Molecular FormulaC26H26FN5O4S
Molecular Weight523.59 g/mol
Exact Mass523.17
IUPAC Name3-[3-[4-(ethylaminomethyl)-2-fluorophenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine
SMILESCCNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C5CCOC5)cc4)cnc3N)on2)c(F)c1
InChIInChI=1S/C26H26FN5O4S/c1-2-29-13-16-3-8-20(21(27)11-16)22-12-24(36-32-22)25-26(28)30-14-23(31-25)17-4-6-18(7-5-17)37(33,34)19-9-10-35-15-19/h3-8,11-12,14,19,29H,2,9-10,13,15H2,1H3,(H2,28,30)
InChIKeyUXCMKWDHLPYGBP-UHFFFAOYSA-N
XLogP3.86
TPSA133.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(ethylaminomethyl)-2-fluorophenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine?
The IUPAC name of 3-[3-[4-(ethylaminomethyl)-2-fluorophenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine (CID 46831992) is 3-[3-[4-(ethylaminomethyl)-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-(ethylaminomethyl)-2-fluorophenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine?
The canonical SMILES for 3-[3-[4-(ethylaminomethyl)-2-fluorophenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine is CCNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C5CCOC5)cc4)cnc3N)on2)c(F)c1.
What is the InChIKey of 3-[3-[4-(ethylaminomethyl)-2-fluorophenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine?
The InChIKey is UXCMKWDHLPYGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O4S/c1-2-29-13-16-3-8-20(21(27)11-16)22-12-24(36-32-22)25-26(28)30-14-23(31-25)17-4-6-18(7-5-17)37(33,34)19-9-10-35-15-19/h3-8,11-12,14,19,29H,2,9-10,13,15H2,1H3,(H2,28,30).
What are the key properties of 3-[3-[4-(ethylaminomethyl)-2-fluorophenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine?
3-[3-[4-(ethylaminomethyl)-2-fluorophenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine has a molecular weight of 523.59 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(ethylaminomethyl)-2-fluorophenyl]-1,2-oxazol-5-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine is sourced from PubChem (CID 46831992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).