2-[(8R)-8-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid

C25H26FN3O3 — CID 45110108

IUPAC2-[(8R)-8-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid
SMILESCN(C(=O)C1(c2ccc(F)cc2)CCC1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
InChIInChI=1S/C25H26FN3O3/c1-28(24(32)25(11-3-12-25)16-5-7-17(26)8-6-16)18-9-10-21-20(14-22(30)31)19-4-2-13-27-23(19)29(21)15-18/h2,4-8,13,18H,3,9-12,14-15H2,1H3,(H,30,31)/t18-/m1/s1
InChIKeyXJXZIBHKBKXCGX-GOSISDBHSA-N
MW435.50 g/mol
LogP3.70
Rot. Bonds5

About 2-[(8R)-8-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid

2-[(8R)-8-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid (PubChem CID 45110108) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-[(8R)-8-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(8R)-8-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid
PubChem CID45110108
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name2-[(8R)-8-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid
SMILESCN(C(=O)C1(c2ccc(F)cc2)CCC1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
InChIInChI=1S/C25H26FN3O3/c1-28(24(32)25(11-3-12-25)16-5-7-17(26)8-6-16)18-9-10-21-20(14-22(30)31)19-4-2-13-27-23(19)29(21)15-18/h2,4-8,13,18H,3,9-12,14-15H2,1H3,(H,30,31)/t18-/m1/s1
InChIKeyXJXZIBHKBKXCGX-GOSISDBHSA-N
XLogP3.70
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(8R)-8-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid?
The IUPAC name of 2-[(8R)-8-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid (CID 45110108) is 2-[(8R)-8-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid.
What is the SMILES notation for 2-[(8R)-8-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid?
The canonical SMILES for 2-[(8R)-8-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid is CN(C(=O)C1(c2ccc(F)cc2)CCC1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1.
What is the InChIKey of 2-[(8R)-8-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid?
The InChIKey is XJXZIBHKBKXCGX-GOSISDBHSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-28(24(32)25(11-3-12-25)16-5-7-17(26)8-6-16)18-9-10-21-20(14-22(30)31)19-4-2-13-27-23(19)29(21)15-18/h2,4-8,13,18H,3,9-12,14-15H2,1H3,(H,30,31)/t18-/m1/s1.
What are the key properties of 2-[(8R)-8-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid?
2-[(8R)-8-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid has a molecular weight of 435.50 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R)-8-[[1-(4-fluorophenyl)cyclobutanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid is sourced from PubChem (CID 45110108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).