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

C29H30FN5O5S — CID 46831989

IUPAC3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine
SMILESNc1ncc(-c2ccc(S(=O)(=O)C3CCOCC3)cc2)nc1-c1cc(-c2ccc(CN[C@H]3CCOC3)cc2F)no1
InChIInChI=1S/C29H30FN5O5S/c30-24-13-18(15-32-20-7-10-39-17-20)1-6-23(24)25-14-27(40-35-25)28-29(31)33-16-26(34-28)19-2-4-21(5-3-19)41(36,37)22-8-11-38-12-9-22/h1-6,13-14,16,20,22,32H,7-12,15,17H2,(H2,31,33)/t20-/m0/s1
InChIKeyJRBOJXGNGAGKMF-FQEVSTJZSA-N
MW579.65 g/mol
LogP4.02
Rot. Bonds8

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

3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine (PubChem CID 46831989) has the molecular formula C29H30FN5O5S and a molecular weight of 579.65 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-(oxan-4-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-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine
PubChem CID46831989
Molecular FormulaC29H30FN5O5S
Molecular Weight579.65 g/mol
Exact Mass579.20
IUPAC Name3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine
SMILESNc1ncc(-c2ccc(S(=O)(=O)C3CCOCC3)cc2)nc1-c1cc(-c2ccc(CN[C@H]3CCOC3)cc2F)no1
InChIInChI=1S/C29H30FN5O5S/c30-24-13-18(15-32-20-7-10-39-17-20)1-6-23(24)25-14-27(40-35-25)28-29(31)33-16-26(34-28)19-2-4-21(5-3-19)41(36,37)22-8-11-38-12-9-22/h1-6,13-14,16,20,22,32H,7-12,15,17H2,(H2,31,33)/t20-/m0/s1
InChIKeyJRBOJXGNGAGKMF-FQEVSTJZSA-N
XLogP4.02
TPSA142.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.65
LogP ≤ 54.02
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-(oxan-4-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-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine (CID 46831989) is 3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-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-(oxan-4-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-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine is Nc1ncc(-c2ccc(S(=O)(=O)C3CCOCC3)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-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine?
The InChIKey is JRBOJXGNGAGKMF-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H30FN5O5S/c30-24-13-18(15-32-20-7-10-39-17-20)1-6-23(24)25-14-27(40-35-25)28-29(31)33-16-26(34-28)19-2-4-21(5-3-19)41(36,37)22-8-11-38-12-9-22/h1-6,13-14,16,20,22,32H,7-12,15,17H2,(H2,31,33)/t20-/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-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine?
3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine has a molecular weight of 579.65 g/mol, XLogP of 4.02, 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-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine is sourced from PubChem (CID 46831989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).