(Z)-3-methoxy-N,2-dimethyl-3-[2-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]prop-2-enylideneamino]prop-2-enamide

C24H27F3N6O3 — CID 171924539

About (Z)-3-methoxy-N,2-dimethyl-3-[2-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]prop-2-enylideneamino]prop-2-enamide

(Z)-3-methoxy-N,2-dimethyl-3-[2-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]prop-2-enylideneamino]prop-2-enamide (PubChem CID 171924539) has the molecular formula C24H27F3N6O3 and a molecular weight of 504.51 g/mol. Its IUPAC name is (Z)-3-methoxy-N,2-dimethyl-3-[2-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]prop-2-enylideneamino]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-methoxy-N,2-dimethyl-3-[2-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]prop-2-enylideneamino]prop-2-enamide
• PubChem CID: 171924539
• Molecular Formula: C24H27F3N6O3
• Molecular Weight: 504.51 g/mol
• Exact Mass: 504.21
• IUPAC Name: (Z)-3-methoxy-N,2-dimethyl-3-[2-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]prop-2-enylideneamino]prop-2-enamide
• SMILES: C=C(C=N/C(OC)=C(\C)C(=O)NC)c1cc(C)c2c(n1)C(C)(C)N(c1cnn(CC(F)(F)F)c1)C2=O
• InChI: InChI=1S/C24H27F3N6O3/c1-13-8-17(14(2)9-29-21(36-7)15(3)20(34)28-6)31-19-18(13)22(35)33(23(19,4)5)16-10-30-32(11-16)12-24(25,26)27/h8-11H,2,12H2,1,3-7H3,(H,28,34)/b21-15-,29-9?
• InChIKey: LYLFZGNDSMPCLK-CYNOYWDBSA-N
• XLogP: 3.75
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.51
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methoxy-N,2-dimethyl-3-[2-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]prop-2-enylideneamino]prop-2-enamide?

The IUPAC name of (Z)-3-methoxy-N,2-dimethyl-3-[2-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]prop-2-enylideneamino]prop-2-enamide (CID 171924539) is (Z)-3-methoxy-N,2-dimethyl-3-[2-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]prop-2-enylideneamino]prop-2-enamide.

What is the SMILES notation for (Z)-3-methoxy-N,2-dimethyl-3-[2-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]prop-2-enylideneamino]prop-2-enamide?

The canonical SMILES for (Z)-3-methoxy-N,2-dimethyl-3-[2-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]prop-2-enylideneamino]prop-2-enamide is C=C(C=N/C(OC)=C(\C)C(=O)NC)c1cc(C)c2c(n1)C(C)(C)N(c1cnn(CC(F)(F)F)c1)C2=O.

What is the InChIKey of (Z)-3-methoxy-N,2-dimethyl-3-[2-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]prop-2-enylideneamino]prop-2-enamide?

The InChIKey is LYLFZGNDSMPCLK-CYNOYWDBSA-N. The full InChI is InChI=1S/C24H27F3N6O3/c1-13-8-17(14(2)9-29-21(36-7)15(3)20(34)28-6)31-19-18(13)22(35)33(23(19,4)5)16-10-30-32(11-16)12-24(25,26)27/h8-11H,2,12H2,1,3-7H3,(H,28,34)/b21-15-,29-9?.

What are the key properties of (Z)-3-methoxy-N,2-dimethyl-3-[2-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]prop-2-enylideneamino]prop-2-enamide?

(Z)-3-methoxy-N,2-dimethyl-3-[2-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]prop-2-enylideneamino]prop-2-enamide has a molecular weight of 504.51 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-methoxy-N,2-dimethyl-3-[2-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]prop-2-enylideneamino]prop-2-enamide is sourced from PubChem (CID 171924539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).