4-chloro-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-4-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;1-(2,2,2-trifluoroethyl)pyrazol-4-amine

C45H41ClF9N13O6 — CID 157295252

About 4-chloro-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-4-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;1-(2,2,2-trifluoroethyl)pyrazol-4-amine

4-chloro-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-4-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;1-(2,2,2-trifluoroethyl)pyrazol-4-amine (PubChem CID 157295252) has the molecular formula C45H41ClF9N13O6 and a molecular weight of 1066.34 g/mol. Its IUPAC name is 4-chloro-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-4-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;1-(2,2,2-trifluoroethyl)pyrazol-4-amine.

Molecular Properties

• Compound Name: 4-chloro-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-4-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;1-(2,2,2-trifluoroethyl)pyrazol-4-amine
• PubChem CID: 157295252
• Molecular Formula: C45H41ClF9N13O6
• Molecular Weight: 1066.34 g/mol
• Exact Mass: 1065.28
• IUPAC Name: 4-chloro-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-4-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;1-(2,2,2-trifluoroethyl)pyrazol-4-amine
• SMILES: CCc1cc(-c2cnc(OC)c(OC)c2)nc2c1C(=O)N(c1cnn(CC(F)(F)F)c1)C2.COc1cc(-c2cc(Cl)c3c(n2)CN(c2cnn(CC(F)(F)F)c2)C3=O)cnc1OC.Nc1cnn(CC(F)(F)F)c1
• InChI: InChI=1S/C21H20F3N5O3.C19H15ClF3N5O3.C5H6F3N3/c1-4-12-5-15(13-6-17(31-2)19(32-3)25-7-13)27-16-10-29(20(30)18(12)16)14-8-26-28(9-14)11-21(22,23)24;1-30-15-3-10(5-24-17(15)31-2)13-4-12(20)16-14(26-13)8-28(18(16)29)11-6-25-27(7-11)9-19(21,22)23;6-5(7,8)3-11-2-4(9)1-10-11/h5-9H,4,10-11H2,1-3H3;3-7H,8-9H2,1-2H3;1-2H,3,9H2
• InChIKey: BBGRZKXMSBJODZ-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 208.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.34
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-4-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;1-(2,2,2-trifluoroethyl)pyrazol-4-amine?

The IUPAC name of 4-chloro-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-4-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;1-(2,2,2-trifluoroethyl)pyrazol-4-amine (CID 157295252) is 4-chloro-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-4-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;1-(2,2,2-trifluoroethyl)pyrazol-4-amine.

What is the SMILES notation for 4-chloro-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-4-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;1-(2,2,2-trifluoroethyl)pyrazol-4-amine?

The canonical SMILES for 4-chloro-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-4-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;1-(2,2,2-trifluoroethyl)pyrazol-4-amine is CCc1cc(-c2cnc(OC)c(OC)c2)nc2c1C(=O)N(c1cnn(CC(F)(F)F)c1)C2.COc1cc(-c2cc(Cl)c3c(n2)CN(c2cnn(CC(F)(F)F)c2)C3=O)cnc1OC.Nc1cnn(CC(F)(F)F)c1.

What is the InChIKey of 4-chloro-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-4-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;1-(2,2,2-trifluoroethyl)pyrazol-4-amine?

The InChIKey is BBGRZKXMSBJODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3.C19H15ClF3N5O3.C5H6F3N3/c1-4-12-5-15(13-6-17(31-2)19(32-3)25-7-13)27-16-10-29(20(30)18(12)16)14-8-26-28(9-14)11-21(22,23)24;1-30-15-3-10(5-24-17(15)31-2)13-4-12(20)16-14(26-13)8-28(18(16)29)11-6-25-27(7-11)9-19(21,22)23;6-5(7,8)3-11-2-4(9)1-10-11/h5-9H,4,10-11H2,1-3H3;3-7H,8-9H2,1-2H3;1-2H,3,9H2.

What are the key properties of 4-chloro-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-4-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;1-(2,2,2-trifluoroethyl)pyrazol-4-amine?

4-chloro-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-4-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;1-(2,2,2-trifluoroethyl)pyrazol-4-amine has a molecular weight of 1066.34 g/mol, XLogP of 8.40, 12 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-(5,6-dimethoxy-3-pyridinyl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-(5,6-dimethoxy-3-pyridinyl)-4-ethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one;1-(2,2,2-trifluoroethyl)pyrazol-4-amine is sourced from PubChem (CID 157295252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).