[3-[[(Z)-4-(1-ethoxyethenylimino)-3-fluorobut-2-en-2-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone

C22H32F2N6O2 — CID 173490722

About [3-[[(Z)-4-(1-ethoxyethenylimino)-3-fluorobut-2-en-2-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone

[3-[[(Z)-4-(1-ethoxyethenylimino)-3-fluorobut-2-en-2-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone (PubChem CID 173490722) has the molecular formula C22H32F2N6O2 and a molecular weight of 450.53 g/mol. Its IUPAC name is [3-[[(Z)-4-(1-ethoxyethenylimino)-3-fluorobut-2-en-2-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone.

Molecular Properties

• Compound Name: [3-[[(Z)-4-(1-ethoxyethenylimino)-3-fluorobut-2-en-2-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone
• PubChem CID: 173490722
• Molecular Formula: C22H32F2N6O2
• Molecular Weight: 450.53 g/mol
• Exact Mass: 450.26
• IUPAC Name: [3-[[(Z)-4-(1-ethoxyethenylimino)-3-fluorobut-2-en-2-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone
• SMILES: C=C(N=C/C(F)=C(\C)Nc1n[nH]c2c1CN(C(=O)C1(F)CCN(C)CC1)C2(C)C)OCC
• InChI: InChI=1S/C22H32F2N6O2/c1-7-32-15(3)25-12-17(23)14(2)26-19-16-13-30(21(4,5)18(16)27-28-19)20(31)22(24)8-10-29(6)11-9-22/h12H,3,7-11,13H2,1-2,4-6H3,(H2,26,27,28)/b17-14-,25-12?
• InChIKey: YFRXGYLGLSQYHS-YSVIWAKVSA-N
• XLogP: 3.61
• TPSA: 85.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.53
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[(Z)-4-(1-ethoxyethenylimino)-3-fluorobut-2-en-2-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone?

The IUPAC name of [3-[[(Z)-4-(1-ethoxyethenylimino)-3-fluorobut-2-en-2-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone (CID 173490722) is [3-[[(Z)-4-(1-ethoxyethenylimino)-3-fluorobut-2-en-2-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone.

What is the SMILES notation for [3-[[(Z)-4-(1-ethoxyethenylimino)-3-fluorobut-2-en-2-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone?

The canonical SMILES for [3-[[(Z)-4-(1-ethoxyethenylimino)-3-fluorobut-2-en-2-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone is C=C(N=C/C(F)=C(\C)Nc1n[nH]c2c1CN(C(=O)C1(F)CCN(C)CC1)C2(C)C)OCC.

What is the InChIKey of [3-[[(Z)-4-(1-ethoxyethenylimino)-3-fluorobut-2-en-2-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone?

The InChIKey is YFRXGYLGLSQYHS-YSVIWAKVSA-N. The full InChI is InChI=1S/C22H32F2N6O2/c1-7-32-15(3)25-12-17(23)14(2)26-19-16-13-30(21(4,5)18(16)27-28-19)20(31)22(24)8-10-29(6)11-9-22/h12H,3,7-11,13H2,1-2,4-6H3,(H2,26,27,28)/b17-14-,25-12?.

What are the key properties of [3-[[(Z)-4-(1-ethoxyethenylimino)-3-fluorobut-2-en-2-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone?

[3-[[(Z)-4-(1-ethoxyethenylimino)-3-fluorobut-2-en-2-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone has a molecular weight of 450.53 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(Z)-4-(1-ethoxyethenylimino)-3-fluorobut-2-en-2-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone is sourced from PubChem (CID 173490722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).