5-[3-(2,6-difluorophenyl)pyrazol-1-yl]-2-[1-(3-ethoxypropyl)pyrazol-4-yl]-7-morpholin-4-ylfuro[3,2-b]pyridine

C28H28F2N6O3 — CID 172574527

IUPAC5-[3-(2,6-difluorophenyl)pyrazol-1-yl]-2-[1-(3-ethoxypropyl)pyrazol-4-yl]-7-morpholin-4-ylfuro[3,2-b]pyridine
SMILESCCOCCCn1cc(-c2cc3nc(-n4ccc(-c5c(F)cccc5F)n4)cc(N4CCOCC4)c3o2)cn1
InChIInChI=1S/C28H28F2N6O3/c1-2-37-12-4-8-35-18-19(17-31-35)25-15-23-28(39-25)24(34-10-13-38-14-11-34)16-26(32-23)36-9-7-22(33-36)27-20(29)5-3-6-21(27)30/h3,5-7,9,15-18H,2,4,8,10-14H2,1H3
InChIKeyVFTCEBWGOGHVIK-UHFFFAOYSA-N
MW534.57 g/mol
LogP5.09
Rot. Bonds9

About 5-[3-(2,6-difluorophenyl)pyrazol-1-yl]-2-[1-(3-ethoxypropyl)pyrazol-4-yl]-7-morpholin-4-ylfuro[3,2-b]pyridine

5-[3-(2,6-difluorophenyl)pyrazol-1-yl]-2-[1-(3-ethoxypropyl)pyrazol-4-yl]-7-morpholin-4-ylfuro[3,2-b]pyridine (PubChem CID 172574527) has the molecular formula C28H28F2N6O3 and a molecular weight of 534.57 g/mol. Its IUPAC name is 5-[3-(2,6-difluorophenyl)pyrazol-1-yl]-2-[1-(3-ethoxypropyl)pyrazol-4-yl]-7-morpholin-4-ylfuro[3,2-b]pyridine.

Molecular Properties

Compound Name5-[3-(2,6-difluorophenyl)pyrazol-1-yl]-2-[1-(3-ethoxypropyl)pyrazol-4-yl]-7-morpholin-4-ylfuro[3,2-b]pyridine
PubChem CID172574527
Molecular FormulaC28H28F2N6O3
Molecular Weight534.57 g/mol
Exact Mass534.22
IUPAC Name5-[3-(2,6-difluorophenyl)pyrazol-1-yl]-2-[1-(3-ethoxypropyl)pyrazol-4-yl]-7-morpholin-4-ylfuro[3,2-b]pyridine
SMILESCCOCCCn1cc(-c2cc3nc(-n4ccc(-c5c(F)cccc5F)n4)cc(N4CCOCC4)c3o2)cn1
InChIInChI=1S/C28H28F2N6O3/c1-2-37-12-4-8-35-18-19(17-31-35)25-15-23-28(39-25)24(34-10-13-38-14-11-34)16-26(32-23)36-9-7-22(33-36)27-20(29)5-3-6-21(27)30/h3,5-7,9,15-18H,2,4,8,10-14H2,1H3
InChIKeyVFTCEBWGOGHVIK-UHFFFAOYSA-N
XLogP5.09
TPSA83.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.57
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,6-difluorophenyl)pyrazol-1-yl]-2-[1-(3-ethoxypropyl)pyrazol-4-yl]-7-morpholin-4-ylfuro[3,2-b]pyridine?
The IUPAC name of 5-[3-(2,6-difluorophenyl)pyrazol-1-yl]-2-[1-(3-ethoxypropyl)pyrazol-4-yl]-7-morpholin-4-ylfuro[3,2-b]pyridine (CID 172574527) is 5-[3-(2,6-difluorophenyl)pyrazol-1-yl]-2-[1-(3-ethoxypropyl)pyrazol-4-yl]-7-morpholin-4-ylfuro[3,2-b]pyridine.
What is the SMILES notation for 5-[3-(2,6-difluorophenyl)pyrazol-1-yl]-2-[1-(3-ethoxypropyl)pyrazol-4-yl]-7-morpholin-4-ylfuro[3,2-b]pyridine?
The canonical SMILES for 5-[3-(2,6-difluorophenyl)pyrazol-1-yl]-2-[1-(3-ethoxypropyl)pyrazol-4-yl]-7-morpholin-4-ylfuro[3,2-b]pyridine is CCOCCCn1cc(-c2cc3nc(-n4ccc(-c5c(F)cccc5F)n4)cc(N4CCOCC4)c3o2)cn1.
What is the InChIKey of 5-[3-(2,6-difluorophenyl)pyrazol-1-yl]-2-[1-(3-ethoxypropyl)pyrazol-4-yl]-7-morpholin-4-ylfuro[3,2-b]pyridine?
The InChIKey is VFTCEBWGOGHVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N6O3/c1-2-37-12-4-8-35-18-19(17-31-35)25-15-23-28(39-25)24(34-10-13-38-14-11-34)16-26(32-23)36-9-7-22(33-36)27-20(29)5-3-6-21(27)30/h3,5-7,9,15-18H,2,4,8,10-14H2,1H3.
What are the key properties of 5-[3-(2,6-difluorophenyl)pyrazol-1-yl]-2-[1-(3-ethoxypropyl)pyrazol-4-yl]-7-morpholin-4-ylfuro[3,2-b]pyridine?
5-[3-(2,6-difluorophenyl)pyrazol-1-yl]-2-[1-(3-ethoxypropyl)pyrazol-4-yl]-7-morpholin-4-ylfuro[3,2-b]pyridine has a molecular weight of 534.57 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,6-difluorophenyl)pyrazol-1-yl]-2-[1-(3-ethoxypropyl)pyrazol-4-yl]-7-morpholin-4-ylfuro[3,2-b]pyridine is sourced from PubChem (CID 172574527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).