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

C26H23F2N3O4S — CID 53324462

IUPAC2-[(8R)-2-(4-fluorophenyl)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid
SMILESCN([C@@H]1CCc2c(CC(=O)O)c3ccc(-c4ccc(F)cc4)nc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H23F2N3O4S/c1-30(36(34,35)20-9-6-18(28)7-10-20)19-8-13-24-22(14-25(32)33)21-11-12-23(29-26(21)31(24)15-19)16-2-4-17(27)5-3-16/h2-7,9-12,19H,8,13-15H2,1H3,(H,32,33)/t19-/m1/s1
InChIKeyYYSOPQXCDUWSPV-LJQANCHMSA-N
MW511.55 g/mol
LogP4.24
Rot. Bonds6

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

2-[(8R)-2-(4-fluorophenyl)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid (PubChem CID 53324462) has the molecular formula C26H23F2N3O4S and a molecular weight of 511.55 g/mol. Its IUPAC name is 2-[(8R)-2-(4-fluorophenyl)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(8R)-2-(4-fluorophenyl)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid
PubChem CID53324462
Molecular FormulaC26H23F2N3O4S
Molecular Weight511.55 g/mol
Exact Mass511.14
IUPAC Name2-[(8R)-2-(4-fluorophenyl)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid
SMILESCN([C@@H]1CCc2c(CC(=O)O)c3ccc(-c4ccc(F)cc4)nc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H23F2N3O4S/c1-30(36(34,35)20-9-6-18(28)7-10-20)19-8-13-24-22(14-25(32)33)21-11-12-23(29-26(21)31(24)15-19)16-2-4-17(27)5-3-16/h2-7,9-12,19H,8,13-15H2,1H3,(H,32,33)/t19-/m1/s1
InChIKeyYYSOPQXCDUWSPV-LJQANCHMSA-N
XLogP4.24
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(8R)-2-(4-fluorophenyl)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid?
The IUPAC name of 2-[(8R)-2-(4-fluorophenyl)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid (CID 53324462) is 2-[(8R)-2-(4-fluorophenyl)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid.
What is the SMILES notation for 2-[(8R)-2-(4-fluorophenyl)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid?
The canonical SMILES for 2-[(8R)-2-(4-fluorophenyl)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid is CN([C@@H]1CCc2c(CC(=O)O)c3ccc(-c4ccc(F)cc4)nc3n2C1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[(8R)-2-(4-fluorophenyl)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid?
The InChIKey is YYSOPQXCDUWSPV-LJQANCHMSA-N. The full InChI is InChI=1S/C26H23F2N3O4S/c1-30(36(34,35)20-9-6-18(28)7-10-20)19-8-13-24-22(14-25(32)33)21-11-12-23(29-26(21)31(24)15-19)16-2-4-17(27)5-3-16/h2-7,9-12,19H,8,13-15H2,1H3,(H,32,33)/t19-/m1/s1.
What are the key properties of 2-[(8R)-2-(4-fluorophenyl)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid?
2-[(8R)-2-(4-fluorophenyl)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid has a molecular weight of 511.55 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R)-2-(4-fluorophenyl)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid is sourced from PubChem (CID 53324462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).