(4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-[[2-(trifluoromethyl)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

C20H14F8N6O — CID 90373123

About (4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-[[2-(trifluoromethyl)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

(4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-[[2-(trifluoromethyl)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 90373123) has the molecular formula C20H14F8N6O and a molecular weight of 506.36 g/mol. Its IUPAC name is (4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-[[2-(trifluoromethyl)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

• Compound Name: (4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-[[2-(trifluoromethyl)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
• PubChem CID: 90373123
• Molecular Formula: C20H14F8N6O
• Molecular Weight: 506.36 g/mol
• Exact Mass: 506.11
• IUPAC Name: (4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-[[2-(trifluoromethyl)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
• SMILES: NC1=N[C@](CF)(c2cc(Nc3nccc4nc(C(F)(F)F)cnc34)ccc2F)C[C@@H](C(F)(F)F)O1
• InChI: InChI=1S/C20H14F8N6O/c21-8-18(6-14(20(26,27)28)35-17(29)34-18)10-5-9(1-2-11(10)22)32-16-15-12(3-4-30-16)33-13(7-31-15)19(23,24)25/h1-5,7,14H,6,8H2,(H2,29,34)(H,30,32)/t14-,18+/m0/s1
• InChIKey: IURFYSRDINCJOH-KBXCAEBGSA-N
• XLogP: 4.76
• TPSA: 98.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.36
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-[[2-(trifluoromethyl)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?

The IUPAC name of (4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-[[2-(trifluoromethyl)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 90373123) is (4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-[[2-(trifluoromethyl)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

What is the SMILES notation for (4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-[[2-(trifluoromethyl)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?

The canonical SMILES for (4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-[[2-(trifluoromethyl)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is NC1=N[C@](CF)(c2cc(Nc3nccc4nc(C(F)(F)F)cnc34)ccc2F)C[C@@H](C(F)(F)F)O1.

What is the InChIKey of (4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-[[2-(trifluoromethyl)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?

The InChIKey is IURFYSRDINCJOH-KBXCAEBGSA-N. The full InChI is InChI=1S/C20H14F8N6O/c21-8-18(6-14(20(26,27)28)35-17(29)34-18)10-5-9(1-2-11(10)22)32-16-15-12(3-4-30-16)33-13(7-31-15)19(23,24)25/h1-5,7,14H,6,8H2,(H2,29,34)(H,30,32)/t14-,18+/m0/s1.

What are the key properties of (4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-[[2-(trifluoromethyl)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?

(4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-[[2-(trifluoromethyl)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 506.36 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-[[2-(trifluoromethyl)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 90373123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).