(Z)-2-[2-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-ethylbut-2-en-1-imine;molecular hydrogen

C26H29F2N7 — CID 145408719

About (Z)-2-[2-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-ethylbut-2-en-1-imine;molecular hydrogen

(Z)-2-[2-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-ethylbut-2-en-1-imine;molecular hydrogen (PubChem CID 145408719) has the molecular formula C26H29F2N7 and a molecular weight of 477.56 g/mol. Its IUPAC name is (Z)-2-[2-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-ethylbut-2-en-1-imine;molecular hydrogen.

Molecular Properties

• Compound Name: (Z)-2-[2-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-ethylbut-2-en-1-imine;molecular hydrogen
• PubChem CID: 145408719
• Molecular Formula: C26H29F2N7
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.25
• IUPAC Name: (Z)-2-[2-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-ethylbut-2-en-1-imine;molecular hydrogen
• SMILES: C/C=C(\C=N\CC)c1c[nH]c2ncc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nc12.[H][H]
• InChI: InChI=1S/C26H27F2N7.H2/c1-4-16(11-29-5-2)21-13-30-26-24(21)33-23(14-31-26)35-8-6-7-17-9-19(18-12-32-34(3)15-18)20(25(27)28)10-22(17)35;/h4,9-15,25H,5-8H2,1-3H3,(H,30,31);1H/b16-4+,29-11+
• InChIKey: IXWFTILCRXFNFZ-YDDJWBOFSA-N
• XLogP: 6.12
• TPSA: 74.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[2-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-ethylbut-2-en-1-imine;molecular hydrogen?

The IUPAC name of (Z)-2-[2-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-ethylbut-2-en-1-imine;molecular hydrogen (CID 145408719) is (Z)-2-[2-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-ethylbut-2-en-1-imine;molecular hydrogen.

What is the SMILES notation for (Z)-2-[2-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-ethylbut-2-en-1-imine;molecular hydrogen?

The canonical SMILES for (Z)-2-[2-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-ethylbut-2-en-1-imine;molecular hydrogen is C/C=C(\C=N\CC)c1c[nH]c2ncc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nc12.[H][H].

What is the InChIKey of (Z)-2-[2-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-ethylbut-2-en-1-imine;molecular hydrogen?

The InChIKey is IXWFTILCRXFNFZ-YDDJWBOFSA-N. The full InChI is InChI=1S/C26H27F2N7.H2/c1-4-16(11-29-5-2)21-13-30-26-24(21)33-23(14-31-26)35-8-6-7-17-9-19(18-12-32-34(3)15-18)20(25(27)28)10-22(17)35;/h4,9-15,25H,5-8H2,1-3H3,(H,30,31);1H/b16-4+,29-11+;.

What are the key properties of (Z)-2-[2-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-ethylbut-2-en-1-imine;molecular hydrogen?

(Z)-2-[2-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-ethylbut-2-en-1-imine;molecular hydrogen has a molecular weight of 477.56 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[2-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-ethylbut-2-en-1-imine;molecular hydrogen is sourced from PubChem (CID 145408719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).