4-[4-[5-(4-butoxy-2-fluoro-3-pyridinyl)-1H-indazol-3-yl]-2-pyridinyl]morpholine

C25H26FN5O2 — CID 90400741

IUPAC4-[4-[5-(4-butoxy-2-fluoro-3-pyridinyl)-1H-indazol-3-yl]-2-pyridinyl]morpholine
SMILESCCCCOc1ccnc(F)c1-c1ccc2[nH]nc(-c3ccnc(N4CCOCC4)c3)c2c1
InChIInChI=1S/C25H26FN5O2/c1-2-3-12-33-21-7-9-28-25(26)23(21)17-4-5-20-19(15-17)24(30-29-20)18-6-8-27-22(16-18)31-10-13-32-14-11-31/h4-9,15-16H,2-3,10-14H2,1H3,(H,29,30)
InChIKeyKFMSKBWCCULPQU-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.84
Rot. Bonds7

About 4-[4-[5-(4-butoxy-2-fluoro-3-pyridinyl)-1H-indazol-3-yl]-2-pyridinyl]morpholine

4-[4-[5-(4-butoxy-2-fluoro-3-pyridinyl)-1H-indazol-3-yl]-2-pyridinyl]morpholine (PubChem CID 90400741) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is 4-[4-[5-(4-butoxy-2-fluoro-3-pyridinyl)-1H-indazol-3-yl]-2-pyridinyl]morpholine.

Molecular Properties

Compound Name4-[4-[5-(4-butoxy-2-fluoro-3-pyridinyl)-1H-indazol-3-yl]-2-pyridinyl]morpholine
PubChem CID90400741
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC Name4-[4-[5-(4-butoxy-2-fluoro-3-pyridinyl)-1H-indazol-3-yl]-2-pyridinyl]morpholine
SMILESCCCCOc1ccnc(F)c1-c1ccc2[nH]nc(-c3ccnc(N4CCOCC4)c3)c2c1
InChIInChI=1S/C25H26FN5O2/c1-2-3-12-33-21-7-9-28-25(26)23(21)17-4-5-20-19(15-17)24(30-29-20)18-6-8-27-22(16-18)31-10-13-32-14-11-31/h4-9,15-16H,2-3,10-14H2,1H3,(H,29,30)
InChIKeyKFMSKBWCCULPQU-UHFFFAOYSA-N
XLogP4.84
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(4-butoxy-2-fluoro-3-pyridinyl)-1H-indazol-3-yl]-2-pyridinyl]morpholine?
The IUPAC name of 4-[4-[5-(4-butoxy-2-fluoro-3-pyridinyl)-1H-indazol-3-yl]-2-pyridinyl]morpholine (CID 90400741) is 4-[4-[5-(4-butoxy-2-fluoro-3-pyridinyl)-1H-indazol-3-yl]-2-pyridinyl]morpholine.
What is the SMILES notation for 4-[4-[5-(4-butoxy-2-fluoro-3-pyridinyl)-1H-indazol-3-yl]-2-pyridinyl]morpholine?
The canonical SMILES for 4-[4-[5-(4-butoxy-2-fluoro-3-pyridinyl)-1H-indazol-3-yl]-2-pyridinyl]morpholine is CCCCOc1ccnc(F)c1-c1ccc2[nH]nc(-c3ccnc(N4CCOCC4)c3)c2c1.
What is the InChIKey of 4-[4-[5-(4-butoxy-2-fluoro-3-pyridinyl)-1H-indazol-3-yl]-2-pyridinyl]morpholine?
The InChIKey is KFMSKBWCCULPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-2-3-12-33-21-7-9-28-25(26)23(21)17-4-5-20-19(15-17)24(30-29-20)18-6-8-27-22(16-18)31-10-13-32-14-11-31/h4-9,15-16H,2-3,10-14H2,1H3,(H,29,30).
What are the key properties of 4-[4-[5-(4-butoxy-2-fluoro-3-pyridinyl)-1H-indazol-3-yl]-2-pyridinyl]morpholine?
4-[4-[5-(4-butoxy-2-fluoro-3-pyridinyl)-1H-indazol-3-yl]-2-pyridinyl]morpholine has a molecular weight of 447.51 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(4-butoxy-2-fluoro-3-pyridinyl)-1H-indazol-3-yl]-2-pyridinyl]morpholine is sourced from PubChem (CID 90400741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).