5-amino-6-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile

C19H16F3N5O2 — CID 161202676

About 5-amino-6-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile

5-amino-6-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile (PubChem CID 161202676) has the molecular formula C19H16F3N5O2 and a molecular weight of 403.36 g/mol. Its IUPAC name is 5-amino-6-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-amino-6-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
• PubChem CID: 161202676
• Molecular Formula: C19H16F3N5O2
• Molecular Weight: 403.36 g/mol
• Exact Mass: 403.13
• IUPAC Name: 5-amino-6-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
• SMILES: N#Cc1cnc(C(=O)Cc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)c(N)c1
• InChI: InChI=1S/C19H16F3N5O2/c20-13-2-1-10(5-15(28)17-14(24)4-11(6-23)7-26-17)3-12(13)19(18(21)22)9-29-8-16(25)27-19/h1-4,7,18H,5,8-9,24H2,(H2,25,27)/t19-/m0/s1
• InChIKey: UVEOLVXSEHWNEN-IBGZPJMESA-N
• XLogP: 1.95
• TPSA: 127.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.36
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile?

The IUPAC name of 5-amino-6-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile (CID 161202676) is 5-amino-6-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-amino-6-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-amino-6-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile is N#Cc1cnc(C(=O)Cc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)c(N)c1.

What is the InChIKey of 5-amino-6-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile?

The InChIKey is UVEOLVXSEHWNEN-IBGZPJMESA-N. The full InChI is InChI=1S/C19H16F3N5O2/c20-13-2-1-10(5-15(28)17-14(24)4-11(6-23)7-26-17)3-12(13)19(18(21)22)9-29-8-16(25)27-19/h1-4,7,18H,5,8-9,24H2,(H2,25,27)/t19-/m0/s1.

What are the key properties of 5-amino-6-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile?

5-amino-6-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile has a molecular weight of 403.36 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-6-[2-[3-[(3R)-5-amino-3-(difluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile is sourced from PubChem (CID 161202676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).