4-[4-(6-fluoro-5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]morpholine

C38H35FN4O2 — CID 90400880

IUPAC4-[4-(6-fluoro-5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]morpholine
SMILESCC(C)Oc1cc2c(-c3ccnc(N4CCOCC4)c3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F
InChIInChI=1S/C38H35FN4O2/c1-27(2)45-35-25-32-34(26-33(35)39)43(41-37(32)28-18-19-40-36(24-28)42-20-22-44-23-21-42)38(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-19,24-27H,20-23H2,1-2H3
InChIKeyLQEYJMMHBQIVJL-UHFFFAOYSA-N
MW598.72 g/mol
LogP7.70
Rot. Bonds8

About 4-[4-(6-fluoro-5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]morpholine

4-[4-(6-fluoro-5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]morpholine (PubChem CID 90400880) has the molecular formula C38H35FN4O2 and a molecular weight of 598.72 g/mol. Its IUPAC name is 4-[4-(6-fluoro-5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]morpholine.

Molecular Properties

Compound Name4-[4-(6-fluoro-5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]morpholine
PubChem CID90400880
Molecular FormulaC38H35FN4O2
Molecular Weight598.72 g/mol
Exact Mass598.27
IUPAC Name4-[4-(6-fluoro-5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]morpholine
SMILESCC(C)Oc1cc2c(-c3ccnc(N4CCOCC4)c3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F
InChIInChI=1S/C38H35FN4O2/c1-27(2)45-35-25-32-34(26-33(35)39)43(41-37(32)28-18-19-40-36(24-28)42-20-22-44-23-21-42)38(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-19,24-27H,20-23H2,1-2H3
InChIKeyLQEYJMMHBQIVJL-UHFFFAOYSA-N
XLogP7.70
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.72
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-fluoro-5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]morpholine?
The IUPAC name of 4-[4-(6-fluoro-5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]morpholine (CID 90400880) is 4-[4-(6-fluoro-5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]morpholine.
What is the SMILES notation for 4-[4-(6-fluoro-5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]morpholine?
The canonical SMILES for 4-[4-(6-fluoro-5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]morpholine is CC(C)Oc1cc2c(-c3ccnc(N4CCOCC4)c3)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1F.
What is the InChIKey of 4-[4-(6-fluoro-5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]morpholine?
The InChIKey is LQEYJMMHBQIVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35FN4O2/c1-27(2)45-35-25-32-34(26-33(35)39)43(41-37(32)28-18-19-40-36(24-28)42-20-22-44-23-21-42)38(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-19,24-27H,20-23H2,1-2H3.
What are the key properties of 4-[4-(6-fluoro-5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]morpholine?
4-[4-(6-fluoro-5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]morpholine has a molecular weight of 598.72 g/mol, XLogP of 7.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-fluoro-5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]morpholine is sourced from PubChem (CID 90400880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).