2-[6-[5-[(3,4-difluorophenyl)methyl]triazol-1-yl]-3-(1-fluoroethylidene)-2-propylidene-5,6,7,8-tetrahydroindolizin-1-yl]acetic acid

C24H25F3N4O2 — CID 91566032

IUPAC2-[6-[5-[(3,4-difluorophenyl)methyl]triazol-1-yl]-3-(1-fluoroethylidene)-2-propylidene-5,6,7,8-tetrahydroindolizin-1-yl]acetic acid
SMILESCCC=c1c(CC(=O)O)c2n(c1=C(C)F)CC(n1nncc1Cc1ccc(F)c(F)c1)CC2
InChIInChI=1S/C24H25F3N4O2/c1-3-4-18-19(11-23(32)33)22-8-6-16(13-30(22)24(18)14(2)25)31-17(12-28-29-31)9-15-5-7-20(26)21(27)10-15/h4-5,7,10,12,16H,3,6,8-9,11,13H2,1-2H3,(H,32,33)
InChIKeyLHMDRNYLCBOBRL-UHFFFAOYSA-N
MW458.48 g/mol
LogP3.05
Rot. Bonds6

About 2-[6-[5-[(3,4-difluorophenyl)methyl]triazol-1-yl]-3-(1-fluoroethylidene)-2-propylidene-5,6,7,8-tetrahydroindolizin-1-yl]acetic acid

2-[6-[5-[(3,4-difluorophenyl)methyl]triazol-1-yl]-3-(1-fluoroethylidene)-2-propylidene-5,6,7,8-tetrahydroindolizin-1-yl]acetic acid (PubChem CID 91566032) has the molecular formula C24H25F3N4O2 and a molecular weight of 458.48 g/mol. Its IUPAC name is 2-[6-[5-[(3,4-difluorophenyl)methyl]triazol-1-yl]-3-(1-fluoroethylidene)-2-propylidene-5,6,7,8-tetrahydroindolizin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[5-[(3,4-difluorophenyl)methyl]triazol-1-yl]-3-(1-fluoroethylidene)-2-propylidene-5,6,7,8-tetrahydroindolizin-1-yl]acetic acid
PubChem CID91566032
Molecular FormulaC24H25F3N4O2
Molecular Weight458.48 g/mol
Exact Mass458.19
IUPAC Name2-[6-[5-[(3,4-difluorophenyl)methyl]triazol-1-yl]-3-(1-fluoroethylidene)-2-propylidene-5,6,7,8-tetrahydroindolizin-1-yl]acetic acid
SMILESCCC=c1c(CC(=O)O)c2n(c1=C(C)F)CC(n1nncc1Cc1ccc(F)c(F)c1)CC2
InChIInChI=1S/C24H25F3N4O2/c1-3-4-18-19(11-23(32)33)22-8-6-16(13-30(22)24(18)14(2)25)31-17(12-28-29-31)9-15-5-7-20(26)21(27)10-15/h4-5,7,10,12,16H,3,6,8-9,11,13H2,1-2H3,(H,32,33)
InChIKeyLHMDRNYLCBOBRL-UHFFFAOYSA-N
XLogP3.05
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[6-[5-[(3,4-difluorophenyl)methyl]triazol-1-yl]-3-(1-fluoroethylidene)-2-propylidene-5,6,7,8-tetrahydroindolizin-1-yl]acetic acid with MolForge

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Related Compounds

2-[4-fluoro-7-[5-(2-methylphosphanylideneethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 90760332
1-[(3,4-difluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084101
ethyl 2-[4-fluoro-7-[4-[(4-fluorophenyl)methyl]-5-methyltriazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetate
CID 123394588
2-[3-chloro-7-[(5-fluoropyrimidin-2-yl)-(2-methoxyethyl)amino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 66570955
2-[2-[(3,4-difluorophenyl)methyl]-1,3-thiazol-4-yl]acetic acid
CID 83969637
1-[2-(3,4-difluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid
CID 122083685
2-(3,4-difluorophenyl)-1-(4-propan-2-ylcyclohexyl)ethanone
CID 82920497
2-[(7S)-4-fluoro-7-hydroxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 68507023
1-(4-aminocyclohexyl)-2-(3,4-difluorophenyl)ethanone
CID 116557426
2-[4-[(4-acetylphenyl)methyl]-2,6-difluorophenyl]acetic acid
CID 155664258
2-[1-[(3,4-difluorophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11674088
2-[(3,4-difluorophenyl)methyl]-2-ethylbutanoic acid
CID 82919875

Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-[(3,4-difluorophenyl)methyl]triazol-1-yl]-3-(1-fluoroethylidene)-2-propylidene-5,6,7,8-tetrahydroindolizin-1-yl]acetic acid?
The IUPAC name of 2-[6-[5-[(3,4-difluorophenyl)methyl]triazol-1-yl]-3-(1-fluoroethylidene)-2-propylidene-5,6,7,8-tetrahydroindolizin-1-yl]acetic acid (CID 91566032) is 2-[6-[5-[(3,4-difluorophenyl)methyl]triazol-1-yl]-3-(1-fluoroethylidene)-2-propylidene-5,6,7,8-tetrahydroindolizin-1-yl]acetic acid.
What is the SMILES notation for 2-[6-[5-[(3,4-difluorophenyl)methyl]triazol-1-yl]-3-(1-fluoroethylidene)-2-propylidene-5,6,7,8-tetrahydroindolizin-1-yl]acetic acid?
The canonical SMILES for 2-[6-[5-[(3,4-difluorophenyl)methyl]triazol-1-yl]-3-(1-fluoroethylidene)-2-propylidene-5,6,7,8-tetrahydroindolizin-1-yl]acetic acid is CCC=c1c(CC(=O)O)c2n(c1=C(C)F)CC(n1nncc1Cc1ccc(F)c(F)c1)CC2.
What is the InChIKey of 2-[6-[5-[(3,4-difluorophenyl)methyl]triazol-1-yl]-3-(1-fluoroethylidene)-2-propylidene-5,6,7,8-tetrahydroindolizin-1-yl]acetic acid?
The InChIKey is LHMDRNYLCBOBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O2/c1-3-4-18-19(11-23(32)33)22-8-6-16(13-30(22)24(18)14(2)25)31-17(12-28-29-31)9-15-5-7-20(26)21(27)10-15/h4-5,7,10,12,16H,3,6,8-9,11,13H2,1-2H3,(H,32,33).
What are the key properties of 2-[6-[5-[(3,4-difluorophenyl)methyl]triazol-1-yl]-3-(1-fluoroethylidene)-2-propylidene-5,6,7,8-tetrahydroindolizin-1-yl]acetic acid?
2-[6-[5-[(3,4-difluorophenyl)methyl]triazol-1-yl]-3-(1-fluoroethylidene)-2-propylidene-5,6,7,8-tetrahydroindolizin-1-yl]acetic acid has a molecular weight of 458.48 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[5-[(3,4-difluorophenyl)methyl]triazol-1-yl]-3-(1-fluoroethylidene)-2-propylidene-5,6,7,8-tetrahydroindolizin-1-yl]acetic acid is sourced from PubChem (CID 91566032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).