2-[(7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-yl]acetic acid

C20H20FN3O4S — CID 53316532

IUPAC2-[(7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-yl]acetic acid
SMILESCN([C@@H]1CCc2c(CC(=O)O)c3cnccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H20FN3O4S/c1-23(29(27,28)15-5-2-13(21)3-6-15)14-4-7-18-16(10-20(25)26)17-11-22-9-8-19(17)24(18)12-14/h2-3,5-6,8-9,11,14H,4,7,10,12H2,1H3,(H,25,26)/t14-/m1/s1
InChIKeyXEKVJMPQTXWWOQ-CQSZACIVSA-N
MW417.46 g/mol
LogP2.44
Rot. Bonds5

About 2-[(7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-yl]acetic acid

2-[(7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-yl]acetic acid (PubChem CID 53316532) has the molecular formula C20H20FN3O4S and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-[(7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-yl]acetic acid.

Molecular Properties

Compound Name2-[(7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-yl]acetic acid
PubChem CID53316532
Molecular FormulaC20H20FN3O4S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC Name2-[(7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-yl]acetic acid
SMILESCN([C@@H]1CCc2c(CC(=O)O)c3cnccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H20FN3O4S/c1-23(29(27,28)15-5-2-13(21)3-6-15)14-4-7-18-16(10-20(25)26)17-11-22-9-8-19(17)24(18)12-14/h2-3,5-6,8-9,11,14H,4,7,10,12H2,1H3,(H,25,26)/t14-/m1/s1
InChIKeyXEKVJMPQTXWWOQ-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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Related Compounds

3-[8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[4,3-b]indol-5-yl]propanoic acid
CID 67997629
2-[(7S)-7-[[2-(4-fluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 58349690
ethyl (E)-3-[7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]prop-2-enoate
CID 86636091
2-[(7R)-7-[[2-[4-fluoro-2-(trifluoromethyl)phenyl]acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 54586607
2-[(7R)-7-[[4-(4-fluorophenyl)oxane-4-carbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 54582729
methyl 2-[3-chloro-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-yl]-2-oxoacetate
CID 59471439
2-[(7R)-7-[ethyl-[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid;2-[(7R)-7-[methyl-(2-pyridin-4-ylcyclopropanecarbonyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 67311047
2-[(8R)-8-[[1-(4-fluorophenyl)cyclopropanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid
CID 53317854
2-[3-fluoro-7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 66571543
2-[3-chloro-7-[(6-fluoroquinoxalin-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 66570911
2-[(7R)-7-[methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 54583708
2-[7-[(2-methoxy-2-phenylacetyl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 76769571

Frequently Asked Questions

What is the IUPAC name of 2-[(7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-yl]acetic acid?
The IUPAC name of 2-[(7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-yl]acetic acid (CID 53316532) is 2-[(7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-yl]acetic acid.
What is the SMILES notation for 2-[(7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-yl]acetic acid?
The canonical SMILES for 2-[(7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-yl]acetic acid is CN([C@@H]1CCc2c(CC(=O)O)c3cnccc3n2C1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[(7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-yl]acetic acid?
The InChIKey is XEKVJMPQTXWWOQ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20FN3O4S/c1-23(29(27,28)15-5-2-13(21)3-6-15)14-4-7-18-16(10-20(25)26)17-11-22-9-8-19(17)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-[(7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-yl]acetic acid?
2-[(7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-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-[(7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-yl]acetic acid is sourced from PubChem (CID 53316532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).