(5Z)-8-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-4-methylidenebicyclo[9.2.2]pentadeca-1(13),5,11,14-tetraene-12-carboxylic acid

C31H37F3N4O5 — CID 171557363

About (5Z)-8-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-4-methylidenebicyclo[9.2.2]pentadeca-1(13),5,11,14-tetraene-12-carboxylic acid

(5Z)-8-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-4-methylidenebicyclo[9.2.2]pentadeca-1(13),5,11,14-tetraene-12-carboxylic acid (PubChem CID 171557363) has the molecular formula C31H37F3N4O5 and a molecular weight of 602.65 g/mol. Its IUPAC name is (5Z)-8-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-4-methylidenebicyclo[9.2.2]pentadeca-1(13),5,11,14-tetraene-12-carboxylic acid.

Molecular Properties

• Compound Name: (5Z)-8-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-4-methylidenebicyclo[9.2.2]pentadeca-1(13),5,11,14-tetraene-12-carboxylic acid
• PubChem CID: 171557363
• Molecular Formula: C31H37F3N4O5
• Molecular Weight: 602.65 g/mol
• Exact Mass: 602.27
• IUPAC Name: (5Z)-8-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-4-methylidenebicyclo[9.2.2]pentadeca-1(13),5,11,14-tetraene-12-carboxylic acid
• SMILES: C=C1/C=C\CC(NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@H]3OC(C)(C)O[C@H]32)CCc2ccc(cc2C(=O)O)CC1
• InChI: InChI=1S/C31H37F3N4O5/c1-18-5-4-6-21(12-11-20-10-9-19(8-7-18)13-22(20)29(39)40)36-14-24-28-27(42-30(2,3)43-28)23(17-41-24)37-26-16-35-15-25(38-26)31(32,33)34/h4-5,9-10,13,15-16,21,23-24,27-28,36H,1,6-8,11-12,14,17H2,2-3H3,(H,37,38)(H,39,40)/b5-4-/t21?,23-,24+,27+,28-/m0/s1
• InChIKey: JXTIYXPUOLCJBS-RGNUGQCTSA-N
• XLogP: 4.93
• TPSA: 114.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.65
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5Z)-8-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-4-methylidenebicyclo[9.2.2]pentadeca-1(13),5,11,14-tetraene-12-carboxylic acid?

The IUPAC name of (5Z)-8-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-4-methylidenebicyclo[9.2.2]pentadeca-1(13),5,11,14-tetraene-12-carboxylic acid (CID 171557363) is (5Z)-8-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-4-methylidenebicyclo[9.2.2]pentadeca-1(13),5,11,14-tetraene-12-carboxylic acid.

What is the SMILES notation for (5Z)-8-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-4-methylidenebicyclo[9.2.2]pentadeca-1(13),5,11,14-tetraene-12-carboxylic acid?

The canonical SMILES for (5Z)-8-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-4-methylidenebicyclo[9.2.2]pentadeca-1(13),5,11,14-tetraene-12-carboxylic acid is C=C1/C=C\CC(NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@H]3OC(C)(C)O[C@H]32)CCc2ccc(cc2C(=O)O)CC1.

What is the InChIKey of (5Z)-8-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-4-methylidenebicyclo[9.2.2]pentadeca-1(13),5,11,14-tetraene-12-carboxylic acid?

The InChIKey is JXTIYXPUOLCJBS-RGNUGQCTSA-N. The full InChI is InChI=1S/C31H37F3N4O5/c1-18-5-4-6-21(12-11-20-10-9-19(8-7-18)13-22(20)29(39)40)36-14-24-28-27(42-30(2,3)43-28)23(17-41-24)37-26-16-35-15-25(38-26)31(32,33)34/h4-5,9-10,13,15-16,21,23-24,27-28,36H,1,6-8,11-12,14,17H2,2-3H3,(H,37,38)(H,39,40)/b5-4-/t21?,23-,24+,27+,28-/m0/s1.

What are the key properties of (5Z)-8-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-4-methylidenebicyclo[9.2.2]pentadeca-1(13),5,11,14-tetraene-12-carboxylic acid?

(5Z)-8-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-4-methylidenebicyclo[9.2.2]pentadeca-1(13),5,11,14-tetraene-12-carboxylic acid has a molecular weight of 602.65 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-8-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-4-methylidenebicyclo[9.2.2]pentadeca-1(13),5,11,14-tetraene-12-carboxylic acid is sourced from PubChem (CID 171557363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).