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

C26H28FN3O3 — CID 45109989

IUPAC2-[(8R)-8-[[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid
SMILESCN(C(=O)C1(c2ccc(F)cc2)CC1(C)C)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
InChIInChI=1S/C26H28FN3O3/c1-25(2)15-26(25,16-6-8-17(27)9-7-16)24(33)29(3)18-10-11-21-20(13-22(31)32)19-5-4-12-28-23(19)30(21)14-18/h4-9,12,18H,10-11,13-15H2,1-3H3,(H,31,32)/t18-,26?/m1/s1
InChIKeyUILSBGCHDOPRQV-QOBPCVTDSA-N
MW449.53 g/mol
LogP3.94
Rot. Bonds5

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

2-[(8R)-8-[[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid (PubChem CID 45109989) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-[(8R)-8-[[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(8R)-8-[[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid
PubChem CID45109989
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Name2-[(8R)-8-[[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid
SMILESCN(C(=O)C1(c2ccc(F)cc2)CC1(C)C)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1
InChIInChI=1S/C26H28FN3O3/c1-25(2)15-26(25,16-6-8-17(27)9-7-16)24(33)29(3)18-10-11-21-20(13-22(31)32)19-5-4-12-28-23(19)30(21)14-18/h4-9,12,18H,10-11,13-15H2,1-3H3,(H,31,32)/t18-,26?/m1/s1
InChIKeyUILSBGCHDOPRQV-QOBPCVTDSA-N
XLogP3.94
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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example 31 (24) [WO2012005227]
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2-[2-Methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
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2-[2-Methyl-1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid
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2-[1-[(4-Cyanophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11673910
2-[1-[(3,4-Difluorophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
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2-((R)-8-((S)-2-(4-fluorophenyl)-N-methylpropanamido)-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl)acetic acid
CID 45109984
(R)-2-(8-(2-(4-fluorophenyl)-N,2-dimethylpropanamido)-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl)acetic acid
CID 45109987
{(8R)-8-[{[4-(4-fluorophenyl)tetrahydro-2H-pyran-4-yl]carbonyl}(methyl)amino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl}acetic acid
CID 45109988
(R)-2-(8-(1-(4-fluorophenyl)-N-methylcyclobutanecarboxamido)-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl)acetic acid
CID 45110108
(R)-2-(8-(1-(4-fluorophenyl)-N-methylcyclopentanecarboxamido)-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl)acetic acid
CID 45110109

Frequently Asked Questions

What is the IUPAC name of 2-[(8R)-8-[[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid?
The IUPAC name of 2-[(8R)-8-[[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid (CID 45109989) is 2-[(8R)-8-[[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-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)-2,2-dimethylcyclopropanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid?
The canonical SMILES for 2-[(8R)-8-[[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid is CN(C(=O)C1(c2ccc(F)cc2)CC1(C)C)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1.
What is the InChIKey of 2-[(8R)-8-[[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid?
The InChIKey is UILSBGCHDOPRQV-QOBPCVTDSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-25(2)15-26(25,16-6-8-17(27)9-7-16)24(33)29(3)18-10-11-21-20(13-22(31)32)19-5-4-12-28-23(19)30(21)14-18/h4-9,12,18H,10-11,13-15H2,1-3H3,(H,31,32)/t18-,26?/m1/s1.
What are the key properties of 2-[(8R)-8-[[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid?
2-[(8R)-8-[[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid has a molecular weight of 449.53 g/mol, XLogP of 3.94, 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)-2,2-dimethylcyclopropanecarbonyl]-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid is sourced from PubChem (CID 45109989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).