1-[[(5S)-2-(4-fluorophenyl)-3-(2-methylsulfinylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]indole

C26H22FN5OS — CID 59640914

IUPAC1-[[(5S)-2-(4-fluorophenyl)-3-(2-methylsulfinylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]indole
SMILESCS(=O)c1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](Cn2ccc4ccccc42)CC3)n1
InChIInChI=1S/C26H22FN5OS/c1-34(33)26-28-14-12-21(29-26)25-24(18-6-8-19(27)9-7-18)30-23-11-10-20(32(23)25)16-31-15-13-17-4-2-3-5-22(17)31/h2-9,12-15,20H,10-11,16H2,1H3/t20-,34?/m0/s1
InChIKeyXEIFECOXWOUOQH-FGKHMDTNSA-N
MW471.56 g/mol
LogP5.03
Rot. Bonds5

About 1-[[(5S)-2-(4-fluorophenyl)-3-(2-methylsulfinylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]indole

1-[[(5S)-2-(4-fluorophenyl)-3-(2-methylsulfinylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]indole (PubChem CID 59640914) has the molecular formula C26H22FN5OS and a molecular weight of 471.56 g/mol. Its IUPAC name is 1-[[(5S)-2-(4-fluorophenyl)-3-(2-methylsulfinylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]indole.

Molecular Properties

Compound Name1-[[(5S)-2-(4-fluorophenyl)-3-(2-methylsulfinylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]indole
PubChem CID59640914
Molecular FormulaC26H22FN5OS
Molecular Weight471.56 g/mol
Exact Mass471.15
IUPAC Name1-[[(5S)-2-(4-fluorophenyl)-3-(2-methylsulfinylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]indole
SMILESCS(=O)c1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](Cn2ccc4ccccc42)CC3)n1
InChIInChI=1S/C26H22FN5OS/c1-34(33)26-28-14-12-21(29-26)25-24(18-6-8-19(27)9-7-18)30-23-11-10-20(32(23)25)16-31-15-13-17-4-2-3-5-22(17)31/h2-9,12-15,20H,10-11,16H2,1H3/t20-,34?/m0/s1
InChIKeyXEIFECOXWOUOQH-FGKHMDTNSA-N
XLogP5.03
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[[(5S)-2-(4-fluorophenyl)-3-(2-methylsulfinylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(5S)-2-(4-fluorophenyl)-3-(2-methylsulfinylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]indole?
The IUPAC name of 1-[[(5S)-2-(4-fluorophenyl)-3-(2-methylsulfinylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]indole (CID 59640914) is 1-[[(5S)-2-(4-fluorophenyl)-3-(2-methylsulfinylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]indole.
What is the SMILES notation for 1-[[(5S)-2-(4-fluorophenyl)-3-(2-methylsulfinylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]indole?
The canonical SMILES for 1-[[(5S)-2-(4-fluorophenyl)-3-(2-methylsulfinylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]indole is CS(=O)c1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](Cn2ccc4ccccc42)CC3)n1.
What is the InChIKey of 1-[[(5S)-2-(4-fluorophenyl)-3-(2-methylsulfinylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]indole?
The InChIKey is XEIFECOXWOUOQH-FGKHMDTNSA-N. The full InChI is InChI=1S/C26H22FN5OS/c1-34(33)26-28-14-12-21(29-26)25-24(18-6-8-19(27)9-7-18)30-23-11-10-20(32(23)25)16-31-15-13-17-4-2-3-5-22(17)31/h2-9,12-15,20H,10-11,16H2,1H3/t20-,34?/m0/s1.
What are the key properties of 1-[[(5S)-2-(4-fluorophenyl)-3-(2-methylsulfinylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]indole?
1-[[(5S)-2-(4-fluorophenyl)-3-(2-methylsulfinylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]indole has a molecular weight of 471.56 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5S)-2-(4-fluorophenyl)-3-(2-methylsulfinylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl]indole is sourced from PubChem (CID 59640914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).