3-[2-[6-[(5S,8S)-3-(2,6-difluorophenyl)-5-methyl-8-propan-2-yl-6,7-dihydro-5H-cinnolin-8-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]propanenitrile

C28H26F2N6O — CID 142341567

About 3-[2-[6-[(5S,8S)-3-(2,6-difluorophenyl)-5-methyl-8-propan-2-yl-6,7-dihydro-5H-cinnolin-8-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]propanenitrile

3-[2-[6-[(5S,8S)-3-(2,6-difluorophenyl)-5-methyl-8-propan-2-yl-6,7-dihydro-5H-cinnolin-8-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]propanenitrile (PubChem CID 142341567) has the molecular formula C28H26F2N6O and a molecular weight of 500.55 g/mol. Its IUPAC name is 3-[2-[6-[(5S,8S)-3-(2,6-difluorophenyl)-5-methyl-8-propan-2-yl-6,7-dihydro-5H-cinnolin-8-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[2-[6-[(5S,8S)-3-(2,6-difluorophenyl)-5-methyl-8-propan-2-yl-6,7-dihydro-5H-cinnolin-8-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]propanenitrile
• PubChem CID: 142341567
• Molecular Formula: C28H26F2N6O
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.21
• IUPAC Name: 3-[2-[6-[(5S,8S)-3-(2,6-difluorophenyl)-5-methyl-8-propan-2-yl-6,7-dihydro-5H-cinnolin-8-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]propanenitrile
• SMILES: CC(C)[C@]1(c2cncc(-c3nc(CCC#N)co3)n2)CC[C@H](C)c2cc(-c3c(F)cccc3F)nnc21
• InChI: InChI=1S/C28H26F2N6O/c1-16(2)28(24-14-32-13-23(34-24)27-33-18(15-37-27)6-5-11-31)10-9-17(3)19-12-22(35-36-26(19)28)25-20(29)7-4-8-21(25)30/h4,7-8,12-17H,5-6,9-10H2,1-3H3/t17-,28-/m0/s1
• InChIKey: SBXWMOOSUBFEGZ-HPGBDJQBSA-N
• XLogP: 6.16
• TPSA: 101.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[(5S,8S)-3-(2,6-difluorophenyl)-5-methyl-8-propan-2-yl-6,7-dihydro-5H-cinnolin-8-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]propanenitrile?

The IUPAC name of 3-[2-[6-[(5S,8S)-3-(2,6-difluorophenyl)-5-methyl-8-propan-2-yl-6,7-dihydro-5H-cinnolin-8-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]propanenitrile (CID 142341567) is 3-[2-[6-[(5S,8S)-3-(2,6-difluorophenyl)-5-methyl-8-propan-2-yl-6,7-dihydro-5H-cinnolin-8-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]propanenitrile.

What is the SMILES notation for 3-[2-[6-[(5S,8S)-3-(2,6-difluorophenyl)-5-methyl-8-propan-2-yl-6,7-dihydro-5H-cinnolin-8-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]propanenitrile?

The canonical SMILES for 3-[2-[6-[(5S,8S)-3-(2,6-difluorophenyl)-5-methyl-8-propan-2-yl-6,7-dihydro-5H-cinnolin-8-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]propanenitrile is CC(C)[C@]1(c2cncc(-c3nc(CCC#N)co3)n2)CC[C@H](C)c2cc(-c3c(F)cccc3F)nnc21.

What is the InChIKey of 3-[2-[6-[(5S,8S)-3-(2,6-difluorophenyl)-5-methyl-8-propan-2-yl-6,7-dihydro-5H-cinnolin-8-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]propanenitrile?

The InChIKey is SBXWMOOSUBFEGZ-HPGBDJQBSA-N. The full InChI is InChI=1S/C28H26F2N6O/c1-16(2)28(24-14-32-13-23(34-24)27-33-18(15-37-27)6-5-11-31)10-9-17(3)19-12-22(35-36-26(19)28)25-20(29)7-4-8-21(25)30/h4,7-8,12-17H,5-6,9-10H2,1-3H3/t17-,28-/m0/s1.

What are the key properties of 3-[2-[6-[(5S,8S)-3-(2,6-difluorophenyl)-5-methyl-8-propan-2-yl-6,7-dihydro-5H-cinnolin-8-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]propanenitrile?

3-[2-[6-[(5S,8S)-3-(2,6-difluorophenyl)-5-methyl-8-propan-2-yl-6,7-dihydro-5H-cinnolin-8-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]propanenitrile has a molecular weight of 500.55 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[6-[(5S,8S)-3-(2,6-difluorophenyl)-5-methyl-8-propan-2-yl-6,7-dihydro-5H-cinnolin-8-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]propanenitrile is sourced from PubChem (CID 142341567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).