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

C24H26FN3O3 — CID 45109987

IUPAC2-[(8R)-8-[[2-(4-fluorophenyl)-2-methylpropanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid
SMILESCN(C(=O)C(C)(C)c1ccc(F)cc1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
InChIInChI=1S/C24H26FN3O3/c1-24(2,15-6-8-16(25)9-7-15)23(31)27(3)17-10-11-20-19(13-21(29)30)18-5-4-12-26-22(18)28(20)14-17/h4-9,12,17H,10-11,13-14H2,1-3H3,(H,29,30)/t17-/m1/s1
InChIKeyMKBQEFGSEWRCKX-QGZVFWFLSA-N
MW423.49 g/mol
LogP3.55
Rot. Bonds5

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

2-[(8R)-8-[[2-(4-fluorophenyl)-2-methylpropanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid (PubChem CID 45109987) has the molecular formula C24H26FN3O3 and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-[(8R)-8-[[2-(4-fluorophenyl)-2-methylpropanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(8R)-8-[[2-(4-fluorophenyl)-2-methylpropanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid
PubChem CID45109987
Molecular FormulaC24H26FN3O3
Molecular Weight423.49 g/mol
Exact Mass423.20
IUPAC Name2-[(8R)-8-[[2-(4-fluorophenyl)-2-methylpropanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid
SMILESCN(C(=O)C(C)(C)c1ccc(F)cc1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
InChIInChI=1S/C24H26FN3O3/c1-24(2,15-6-8-16(25)9-7-15)23(31)27(3)17-10-11-20-19(13-21(29)30)18-5-4-12-26-22(18)28(20)14-17/h4-9,12,17H,10-11,13-14H2,1-3H3,(H,29,30)/t17-/m1/s1
InChIKeyMKBQEFGSEWRCKX-QGZVFWFLSA-N
XLogP3.55
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(8R)-8-[[2-(4-fluorophenyl)-2-methylpropanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid?
The IUPAC name of 2-[(8R)-8-[[2-(4-fluorophenyl)-2-methylpropanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid (CID 45109987) is 2-[(8R)-8-[[2-(4-fluorophenyl)-2-methylpropanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid.
What is the SMILES notation for 2-[(8R)-8-[[2-(4-fluorophenyl)-2-methylpropanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid?
The canonical SMILES for 2-[(8R)-8-[[2-(4-fluorophenyl)-2-methylpropanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid is CN(C(=O)C(C)(C)c1ccc(F)cc1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1.
What is the InChIKey of 2-[(8R)-8-[[2-(4-fluorophenyl)-2-methylpropanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid?
The InChIKey is MKBQEFGSEWRCKX-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H26FN3O3/c1-24(2,15-6-8-16(25)9-7-15)23(31)27(3)17-10-11-20-19(13-21(29)30)18-5-4-12-26-22(18)28(20)14-17/h4-9,12,17H,10-11,13-14H2,1-3H3,(H,29,30)/t17-/m1/s1.
What are the key properties of 2-[(8R)-8-[[2-(4-fluorophenyl)-2-methylpropanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid?
2-[(8R)-8-[[2-(4-fluorophenyl)-2-methylpropanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid has a molecular weight of 423.49 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R)-8-[[2-(4-fluorophenyl)-2-methylpropanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid is sourced from PubChem (CID 45109987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).