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

C38H31FN6O — CID 90400977

IUPAC4-[4-[6-fluoro-5-(1H-pyrazol-5-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine
SMILESFc1cc2c(cc1-c1ccn[nH]1)c(-c1ccnc(N3CCOCC3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H31FN6O/c39-33-26-35-32(25-31(33)34-17-19-41-42-34)37(27-16-18-40-36(24-27)44-20-22-46-23-21-44)43-45(35)38(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-19,24-26H,20-23H2,(H,41,42)
InChIKeyVOQONIGVAPFDEK-UHFFFAOYSA-N
MW606.71 g/mol
LogP7.30
Rot. Bonds7

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

4-[4-[6-fluoro-5-(1H-pyrazol-5-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine (PubChem CID 90400977) has the molecular formula C38H31FN6O and a molecular weight of 606.71 g/mol. Its IUPAC name is 4-[4-[6-fluoro-5-(1H-pyrazol-5-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine.

Molecular Properties

Compound Name4-[4-[6-fluoro-5-(1H-pyrazol-5-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine
PubChem CID90400977
Molecular FormulaC38H31FN6O
Molecular Weight606.71 g/mol
Exact Mass606.25
IUPAC Name4-[4-[6-fluoro-5-(1H-pyrazol-5-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine
SMILESFc1cc2c(cc1-c1ccn[nH]1)c(-c1ccnc(N3CCOCC3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H31FN6O/c39-33-26-35-32(25-31(33)34-17-19-41-42-34)37(27-16-18-40-36(24-27)44-20-22-46-23-21-44)43-45(35)38(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-19,24-26H,20-23H2,(H,41,42)
InChIKeyVOQONIGVAPFDEK-UHFFFAOYSA-N
XLogP7.30
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.71
LogP ≤ 57.30
H-Bond Donors ≤ 51
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-(1H-pyrazol-5-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine?
The IUPAC name of 4-[4-[6-fluoro-5-(1H-pyrazol-5-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine (CID 90400977) is 4-[4-[6-fluoro-5-(1H-pyrazol-5-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine.
What is the SMILES notation for 4-[4-[6-fluoro-5-(1H-pyrazol-5-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine?
The canonical SMILES for 4-[4-[6-fluoro-5-(1H-pyrazol-5-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine is Fc1cc2c(cc1-c1ccn[nH]1)c(-c1ccnc(N3CCOCC3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[4-[6-fluoro-5-(1H-pyrazol-5-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine?
The InChIKey is VOQONIGVAPFDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31FN6O/c39-33-26-35-32(25-31(33)34-17-19-41-42-34)37(27-16-18-40-36(24-27)44-20-22-46-23-21-44)43-45(35)38(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-19,24-26H,20-23H2,(H,41,42).
What are the key properties of 4-[4-[6-fluoro-5-(1H-pyrazol-5-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine?
4-[4-[6-fluoro-5-(1H-pyrazol-5-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine has a molecular weight of 606.71 g/mol, XLogP of 7.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-fluoro-5-(1H-pyrazol-5-yl)-1-tritylindazol-3-yl]-2-pyridinyl]morpholine is sourced from PubChem (CID 90400977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).