(3aS,7aS)-1-(2-methylpropyl)-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)

C19H26F6N4O5 — CID 155830724

About (3aS,7aS)-1-(2-methylpropyl)-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)

(3aS,7aS)-1-(2-methylpropyl)-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155830724) has the molecular formula C19H26F6N4O5 and a molecular weight of 504.43 g/mol. Its IUPAC name is (3aS,7aS)-1-(2-methylpropyl)-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aS,7aS)-1-(2-methylpropyl)-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155830724
• Molecular Formula: C19H26F6N4O5
• Molecular Weight: 504.43 g/mol
• Exact Mass: 504.18
• IUPAC Name: (3aS,7aS)-1-(2-methylpropyl)-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)CN1CC[C@H]2[C@@H]1CCC(=O)N2c1cnn(C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H24N4O.2C2HF3O2/c1-11(2)9-18-7-6-14-13(18)4-5-15(20)19(14)12-8-16-17(3)10-12;2*3-2(4,5)1(6)7/h8,10-11,13-14H,4-7,9H2,1-3H3;2*(H,6,7)/t13-,14-;;/m0../s1
• InChIKey: HEGHTUOFKFQWHQ-AXEKQOJOSA-N
• XLogP: 2.91
• TPSA: 115.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.43
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-1-(2-methylpropyl)-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aS,7aS)-1-(2-methylpropyl)-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid) (CID 155830724) is (3aS,7aS)-1-(2-methylpropyl)-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3aS,7aS)-1-(2-methylpropyl)-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aS,7aS)-1-(2-methylpropyl)-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid) is CC(C)CN1CC[C@H]2[C@@H]1CCC(=O)N2c1cnn(C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3aS,7aS)-1-(2-methylpropyl)-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is HEGHTUOFKFQWHQ-AXEKQOJOSA-N. The full InChI is InChI=1S/C15H24N4O.2C2HF3O2/c1-11(2)9-18-7-6-14-13(18)4-5-15(20)19(14)12-8-16-17(3)10-12;2*3-2(4,5)1(6)7/h8,10-11,13-14H,4-7,9H2,1-3H3;2*(H,6,7)/t13-,14-;;/m0../s1.

What are the key properties of (3aS,7aS)-1-(2-methylpropyl)-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)?

(3aS,7aS)-1-(2-methylpropyl)-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 504.43 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,7aS)-1-(2-methylpropyl)-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155830724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).