Methanamine;(3Z)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-triene;4-[6-morpholin-4-yl-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]heptan-4-ol

C₃₀H₄₄F₃N₇O₂ — CID 155585631

About Methanamine;(3Z)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-triene;4-[6-morpholin-4-yl-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]heptan-4-ol

Methanamine;(3Z)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-triene;4-[6-morpholin-4-yl-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]heptan-4-ol (PubChem CID 155585631) has the molecular formula C₃₀H₄₄F₃N₇O₂ and a molecular weight of 591.72 g/mol. Its IUPAC name is methanamine;(3Z)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-triene;4-[6-morpholin-4-yl-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]heptan-4-ol.

Molecular Properties

• Compound Name: Methanamine;(3Z)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-triene;4-[6-morpholin-4-yl-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]heptan-4-ol
• PubChem CID: 155585631
• Molecular Formula: C₃₀H₄₄F₃N₇O₂
• Molecular Weight: 591.72 g/mol
• Exact Mass: 591.35
• IUPAC Name: methanamine;(3Z)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-triene;4-[6-morpholin-4-yl-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]heptan-4-ol
• SMILES: C=C/C=C\C(=C(C)C)C(F)(F)F.CCCC(O)(CCC)c1cc(N2CCOCC2)nc2c1cnn2-c1ccn[nH]1.CN
• InChI: InChI=1S/C20H28N6O2.C9H11F3.CH5N/c1-3-6-20(27,7-4-2)16-13-18(25-9-11-28-12-10-25)23-19-15(16)14-22-26(19)17-5-8-21-24-17;1-4-5-6-8(7(2)3)9(10,11)12;1-2/h5,8,13-14,27H,3-4,6-7,9-12H2,1-2H3,(H,21,24);4-6H,1H2,2-3H3;2H2,1H3/b;6-5-
• InChIKey: OKQUQRFEZLBDFK-XRPAZMCKSA-N
• XLogP: 5.97
• TPSA: 118.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.72
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methanamine;(3Z)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-triene;4-[6-morpholin-4-yl-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]heptan-4-ol?

The IUPAC name of Methanamine;(3Z)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-triene;4-[6-morpholin-4-yl-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]heptan-4-ol (CID 155585631) is methanamine;(3Z)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-triene;4-[6-morpholin-4-yl-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]heptan-4-ol.

What is the SMILES notation for Methanamine;(3Z)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-triene;4-[6-morpholin-4-yl-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]heptan-4-ol?

The canonical SMILES for Methanamine;(3Z)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-triene;4-[6-morpholin-4-yl-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]heptan-4-ol is C=C/C=C\C(=C(C)C)C(F)(F)F.CCCC(O)(CCC)c1cc(N2CCOCC2)nc2c1cnn2-c1ccn[nH]1.CN.

What is the InChIKey of Methanamine;(3Z)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-triene;4-[6-morpholin-4-yl-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]heptan-4-ol?

The InChIKey is OKQUQRFEZLBDFK-XRPAZMCKSA-N. The full InChI is InChI=1S/C20H28N6O2.C9H11F3.CH5N/c1-3-6-20(27,7-4-2)16-13-18(25-9-11-28-12-10-25)23-19-15(16)14-22-26(19)17-5-8-21-24-17;1-4-5-6-8(7(2)3)9(10,11)12;1-2/h5,8,13-14,27H,3-4,6-7,9-12H2,1-2H3,(H,21,24);4-6H,1H2,2-3H3;2H2,1H3/b;6-5-;.

What are the key properties of Methanamine;(3Z)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-triene;4-[6-morpholin-4-yl-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]heptan-4-ol?

Methanamine;(3Z)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-triene;4-[6-morpholin-4-yl-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]heptan-4-ol has a molecular weight of 591.72 g/mol, XLogP of 5.97, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Methanamine;(3Z)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-triene;4-[6-morpholin-4-yl-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]heptan-4-ol is sourced from PubChem (CID 155585631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155585631 — identifiers, structure, computed properties (public domain)

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