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

C20H20FN3O4S — CID 53321784

IUPAC2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[4,3-b]indolizin-5-yl]acetic acid
SMILESCN([C@@H]1CCc2c(CC(=O)O)c3ccncc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H20FN3O4S/c1-23(29(27,28)15-5-2-13(21)3-6-15)14-4-7-18-17(10-20(25)26)16-8-9-22-11-19(16)24(18)12-14/h2-3,5-6,8-9,11,14H,4,7,10,12H2,1H3,(H,25,26)/t14-/m1/s1
InChIKeyYMLRDCWFYCGDMG-CQSZACIVSA-N
MW417.46 g/mol
LogP2.44
Rot. Bonds5

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

2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[4,3-b]indolizin-5-yl]acetic acid (PubChem CID 53321784) has the molecular formula C20H20FN3O4S and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[4,3-b]indolizin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[4,3-b]indolizin-5-yl]acetic acid
PubChem CID53321784
Molecular FormulaC20H20FN3O4S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC Name2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[4,3-b]indolizin-5-yl]acetic acid
SMILESCN([C@@H]1CCc2c(CC(=O)O)c3ccncc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H20FN3O4S/c1-23(29(27,28)15-5-2-13(21)3-6-15)14-4-7-18-17(10-20(25)26)16-8-9-22-11-19(16)24(18)12-14/h2-3,5-6,8-9,11,14H,4,7,10,12H2,1H3,(H,25,26)/t14-/m1/s1
InChIKeyYMLRDCWFYCGDMG-CQSZACIVSA-N
XLogP2.44
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[4,3-b]indolizin-5-yl]acetic acid?
The IUPAC name of 2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[4,3-b]indolizin-5-yl]acetic acid (CID 53321784) is 2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[4,3-b]indolizin-5-yl]acetic acid.
What is the SMILES notation for 2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[4,3-b]indolizin-5-yl]acetic acid?
The canonical SMILES for 2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[4,3-b]indolizin-5-yl]acetic acid is CN([C@@H]1CCc2c(CC(=O)O)c3ccncc3n2C1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[4,3-b]indolizin-5-yl]acetic acid?
The InChIKey is YMLRDCWFYCGDMG-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20FN3O4S/c1-23(29(27,28)15-5-2-13(21)3-6-15)14-4-7-18-17(10-20(25)26)16-8-9-22-11-19(16)24(18)12-14/h2-3,5-6,8-9,11,14H,4,7,10,12H2,1H3,(H,25,26)/t14-/m1/s1.
What are the key properties of 2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[4,3-b]indolizin-5-yl]acetic acid?
2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[4,3-b]indolizin-5-yl]acetic acid has a molecular weight of 417.46 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[4,3-b]indolizin-5-yl]acetic acid is sourced from PubChem (CID 53321784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).