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

C24H24FN3O3 — CID 53317854

IUPAC2-[(8R)-8-[[1-(4-fluorophenyl)cyclopropanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid
SMILESCN(C(=O)C1(c2ccc(F)cc2)CC1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
InChIInChI=1S/C24H24FN3O3/c1-27(23(31)24(10-11-24)15-4-6-16(25)7-5-15)17-8-9-20-19(13-21(29)30)18-3-2-12-26-22(18)28(20)14-17/h2-7,12,17H,8-11,13-14H2,1H3,(H,29,30)/t17-/m1/s1
InChIKeyWEVBYBXURYFREE-QGZVFWFLSA-N
MW421.47 g/mol
LogP3.31
Rot. Bonds5

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

2-[(8R)-8-[[1-(4-fluorophenyl)cyclopropanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid (PubChem CID 53317854) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is 2-[(8R)-8-[[1-(4-fluorophenyl)cyclopropanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(8R)-8-[[1-(4-fluorophenyl)cyclopropanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid
PubChem CID53317854
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Name2-[(8R)-8-[[1-(4-fluorophenyl)cyclopropanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid
SMILESCN(C(=O)C1(c2ccc(F)cc2)CC1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
InChIInChI=1S/C24H24FN3O3/c1-27(23(31)24(10-11-24)15-4-6-16(25)7-5-15)17-8-9-20-19(13-21(29)30)18-3-2-12-26-22(18)28(20)14-17/h2-7,12,17H,8-11,13-14H2,1H3,(H,29,30)/t17-/m1/s1
InChIKeyWEVBYBXURYFREE-QGZVFWFLSA-N
XLogP3.31
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
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-[(7S)-7-[[2-(4-fluorophenyl)acetyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 58349690
N-methyl-N-[(8R)-5-(2-oxoethyl)-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-8-yl]-2,2-diphenylacetamide
CID 88928314
2-[(7R)-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-10-yl]acetic acid
CID 53316532
2-(8-oxo-7,9-dihydro-6H-pyrido[3,2-b]indolizin-5-yl)acetic acid
CID 145226804
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-[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-thiophen-2-ylacetyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 58349685
N-cyclohexyl-1-(4-fluorophenyl)-N-methylcyclopentane-1-carboxamide
CID 112760416
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-[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-[(8R)-8-[[1-(4-fluorophenyl)cyclopropanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid?
The IUPAC name of 2-[(8R)-8-[[1-(4-fluorophenyl)cyclopropanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid (CID 53317854) is 2-[(8R)-8-[[1-(4-fluorophenyl)cyclopropanecarbonyl]-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)cyclopropanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid?
The canonical SMILES for 2-[(8R)-8-[[1-(4-fluorophenyl)cyclopropanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid is CN(C(=O)C1(c2ccc(F)cc2)CC1)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1.
What is the InChIKey of 2-[(8R)-8-[[1-(4-fluorophenyl)cyclopropanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid?
The InChIKey is WEVBYBXURYFREE-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H24FN3O3/c1-27(23(31)24(10-11-24)15-4-6-16(25)7-5-15)17-8-9-20-19(13-21(29)30)18-3-2-12-26-22(18)28(20)14-17/h2-7,12,17H,8-11,13-14H2,1H3,(H,29,30)/t17-/m1/s1.
What are the key properties of 2-[(8R)-8-[[1-(4-fluorophenyl)cyclopropanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid?
2-[(8R)-8-[[1-(4-fluorophenyl)cyclopropanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid has a molecular weight of 421.47 g/mol, XLogP of 3.31, 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)cyclopropanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid is sourced from PubChem (CID 53317854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).