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

C28H29F2N5O4S — CID 59471899

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

5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine (PubChem CID 59471899) has the molecular formula C28H29F2N5O4S and a molecular weight of 569.63 g/mol. Its IUPAC name is 5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine.

Molecular Properties

• Compound Name: 5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine
• PubChem CID: 59471899
• Molecular Formula: C28H29F2N5O4S
• Molecular Weight: 569.63 g/mol
• Exact Mass: 569.19
• IUPAC Name: 5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine
• SMILES: CC(CCF)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CN[C@H]5CCOC5)cc4F)no3)n2)cc1
• InChI: InChI=1S/C28H29F2N5O4S/c1-17(8-10-29)40(36,37)21-5-3-19(4-6-21)25-15-33-28(31)27(34-25)26-13-24(35-39-26)22-7-2-18(12-23(22)30)14-32-20-9-11-38-16-20/h2-7,12-13,15,17,20,32H,8-11,14,16H2,1H3,(H2,31,33)/t17?,20-/m0/s1
• InChIKey: WMGLQKRLNSJWQQ-OZBJMMHXSA-N
• XLogP: 4.59
• TPSA: 133.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.63
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?

The IUPAC name of 5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine (CID 59471899) is 5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine.

What is the SMILES notation for 5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?

The canonical SMILES for 5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine is CC(CCF)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CN[C@H]5CCOC5)cc4F)no3)n2)cc1.

What is the InChIKey of 5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?

The InChIKey is WMGLQKRLNSJWQQ-OZBJMMHXSA-N. The full InChI is InChI=1S/C28H29F2N5O4S/c1-17(8-10-29)40(36,37)21-5-3-19(4-6-21)25-15-33-28(31)27(34-25)26-13-24(35-39-26)22-7-2-18(12-23(22)30)14-32-20-9-11-38-16-20/h2-7,12-13,15,17,20,32H,8-11,14,16H2,1H3,(H2,31,33)/t17?,20-/m0/s1.

What are the key properties of 5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine?

5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine has a molecular weight of 569.63 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[3-[2-fluoro-4-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine is sourced from PubChem (CID 59471899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).