7,7-difluoro-7-[7-fluoro-4-(2-methylpyrrolidin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]heptanoic acid;2-ethynoxy-2-methylpropane

C28H34F3N3O4 — CID 171560305

IUPAC7,7-difluoro-7-[7-fluoro-4-(2-methylpyrrolidin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]heptanoic acid;2-ethynoxy-2-methylpropane
SMILESC#COC(C)(C)C.CC1CCCN1c1nc(C(F)(F)CCCCCC(=O)O)nc2c1oc1cc(F)ccc12
InChIInChI=1S/C22H24F3N3O3.C6H10O/c1-13-6-5-11-28(13)20-19-18(15-9-8-14(23)12-16(15)31-19)26-21(27-20)22(24,25)10-4-2-3-7-17(29)30;1-5-7-6(2,3)4/h8-9,12-13H,2-7,10-11H2,1H3,(H,29,30);1H,2-4H3
InChIKeyYUQXPSLUDCHHHO-UHFFFAOYSA-N
MW533.59 g/mol
LogP7.02
Rot. Bonds8

About 7,7-difluoro-7-[7-fluoro-4-(2-methylpyrrolidin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]heptanoic acid;2-ethynoxy-2-methylpropane

7,7-difluoro-7-[7-fluoro-4-(2-methylpyrrolidin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]heptanoic acid;2-ethynoxy-2-methylpropane (PubChem CID 171560305) has the molecular formula C28H34F3N3O4 and a molecular weight of 533.59 g/mol. Its IUPAC name is 7,7-difluoro-7-[7-fluoro-4-(2-methylpyrrolidin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]heptanoic acid;2-ethynoxy-2-methylpropane.

Molecular Properties

Compound Name7,7-difluoro-7-[7-fluoro-4-(2-methylpyrrolidin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]heptanoic acid;2-ethynoxy-2-methylpropane
PubChem CID171560305
Molecular FormulaC28H34F3N3O4
Molecular Weight533.59 g/mol
Exact Mass533.25
IUPAC Name7,7-difluoro-7-[7-fluoro-4-(2-methylpyrrolidin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]heptanoic acid;2-ethynoxy-2-methylpropane
SMILESC#COC(C)(C)C.CC1CCCN1c1nc(C(F)(F)CCCCCC(=O)O)nc2c1oc1cc(F)ccc12
InChIInChI=1S/C22H24F3N3O3.C6H10O/c1-13-6-5-11-28(13)20-19-18(15-9-8-14(23)12-16(15)31-19)26-21(27-20)22(24,25)10-4-2-3-7-17(29)30;1-5-7-6(2,3)4/h8-9,12-13H,2-7,10-11H2,1H3,(H,29,30);1H,2-4H3
InChIKeyYUQXPSLUDCHHHO-UHFFFAOYSA-N
XLogP7.02
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.59
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7,7-difluoro-7-[7-fluoro-4-(2-methylpyrrolidin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]heptanoic acid;2-ethynoxy-2-methylpropane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,7-difluoro-7-[7-fluoro-4-(2-methylpyrrolidin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]heptanoic acid;2-ethynoxy-2-methylpropane?
The IUPAC name of 7,7-difluoro-7-[7-fluoro-4-(2-methylpyrrolidin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]heptanoic acid;2-ethynoxy-2-methylpropane (CID 171560305) is 7,7-difluoro-7-[7-fluoro-4-(2-methylpyrrolidin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]heptanoic acid;2-ethynoxy-2-methylpropane.
What is the SMILES notation for 7,7-difluoro-7-[7-fluoro-4-(2-methylpyrrolidin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]heptanoic acid;2-ethynoxy-2-methylpropane?
The canonical SMILES for 7,7-difluoro-7-[7-fluoro-4-(2-methylpyrrolidin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]heptanoic acid;2-ethynoxy-2-methylpropane is C#COC(C)(C)C.CC1CCCN1c1nc(C(F)(F)CCCCCC(=O)O)nc2c1oc1cc(F)ccc12.
What is the InChIKey of 7,7-difluoro-7-[7-fluoro-4-(2-methylpyrrolidin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]heptanoic acid;2-ethynoxy-2-methylpropane?
The InChIKey is YUQXPSLUDCHHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O3.C6H10O/c1-13-6-5-11-28(13)20-19-18(15-9-8-14(23)12-16(15)31-19)26-21(27-20)22(24,25)10-4-2-3-7-17(29)30;1-5-7-6(2,3)4/h8-9,12-13H,2-7,10-11H2,1H3,(H,29,30);1H,2-4H3.
What are the key properties of 7,7-difluoro-7-[7-fluoro-4-(2-methylpyrrolidin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]heptanoic acid;2-ethynoxy-2-methylpropane?
7,7-difluoro-7-[7-fluoro-4-(2-methylpyrrolidin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]heptanoic acid;2-ethynoxy-2-methylpropane has a molecular weight of 533.59 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-difluoro-7-[7-fluoro-4-(2-methylpyrrolidin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]heptanoic acid;2-ethynoxy-2-methylpropane is sourced from PubChem (CID 171560305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).