4-[amino-[4-(4-fluorophenyl)-6-pyridin-3-yl-1-benzothiophen-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile

C31H22FN5S — CID 10346438

IUPAC4-[amino-[4-(4-fluorophenyl)-6-pyridin-3-yl-1-benzothiophen-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile
SMILESCn1cncc1C(N)(c1ccc(C#N)cc1)c1cc2c(-c3ccc(F)cc3)cc(-c3cccnc3)cc2s1
InChIInChI=1S/C31H22FN5S/c1-37-19-36-18-29(37)31(34,24-8-4-20(16-33)5-9-24)30-15-27-26(21-6-10-25(32)11-7-21)13-23(14-28(27)38-30)22-3-2-12-35-17-22/h2-15,17-19H,34H2,1H3
InChIKeySGCIAGCWBCWIOC-UHFFFAOYSA-N
MW515.62 g/mol
LogP6.63
Rot. Bonds5

About 4-[amino-[4-(4-fluorophenyl)-6-pyridin-3-yl-1-benzothiophen-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile

4-[amino-[4-(4-fluorophenyl)-6-pyridin-3-yl-1-benzothiophen-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile (PubChem CID 10346438) has the molecular formula C31H22FN5S and a molecular weight of 515.62 g/mol. Its IUPAC name is 4-[amino-[4-(4-fluorophenyl)-6-pyridin-3-yl-1-benzothiophen-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[amino-[4-(4-fluorophenyl)-6-pyridin-3-yl-1-benzothiophen-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile
PubChem CID10346438
Molecular FormulaC31H22FN5S
Molecular Weight515.62 g/mol
Exact Mass515.16
IUPAC Name4-[amino-[4-(4-fluorophenyl)-6-pyridin-3-yl-1-benzothiophen-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile
SMILESCn1cncc1C(N)(c1ccc(C#N)cc1)c1cc2c(-c3ccc(F)cc3)cc(-c3cccnc3)cc2s1
InChIInChI=1S/C31H22FN5S/c1-37-19-36-18-29(37)31(34,24-8-4-20(16-33)5-9-24)30-15-27-26(21-6-10-25(32)11-7-21)13-23(14-28(27)38-30)22-3-2-12-35-17-22/h2-15,17-19H,34H2,1H3
InChIKeySGCIAGCWBCWIOC-UHFFFAOYSA-N
XLogP6.63
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-Benzo[b]thiophen-3-yl-5-imidazol-1-ylmethyl-pyridine
CID 57329787
2-Benzo[b]thiophen-2-yl-5-imidazol-1-ylmethyl-pyridine
CID 70685192
7-(3-Methylimidazol-4-yl)-4-thiophen-3-ylisoquinolin-1-amine
CID 44528755
4-[3-(Thiophen-3-ylmethyl)imidazo[2,1-a]isoquinolin-2-yl]benzonitrile
CID 53299375
3-[2-Amino-6-[1-(1-benzothiophen-3-ylmethyl)triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile
CID 176257245
2-(4-Fluorophenyl)-3-(3-phenylphenyl)-6-(3-thienyl)imidazo[1,2-a]pyridine
CID 71699136
2-Fluoro-5-(7-thiophen-2-ylimidazo[1,2-a]pyridin-3-yl)benzonitrile
CID 118733888
3-[2-Amino-6-[1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile
CID 177656988
3-[3-(Benzothiophen-2-yl)phenyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine
CID 86575029
3-[2-Fluoro-5-(7-trifluoromethylimidazo[1,2-alpha]pyrimidin-3-yl)phenyl]thiophene-2-carbonitrile
CID 10134852
2'-Fluoro-5'-[7-(2-methylthiazol-5-yl)imidazo[1,2-alpha]pyrimidin-3-yl]biphenyl-2-carbonitrile
CID 10158537
2'-Fluoro-5'-[7-(thien-3-yl)imidazo[1,2-alpha]pyrimidin-3-yl]biphenyl-2-carbonitrile
CID 10222374

Frequently Asked Questions

What is the IUPAC name of 4-[amino-[4-(4-fluorophenyl)-6-pyridin-3-yl-1-benzothiophen-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile?
The IUPAC name of 4-[amino-[4-(4-fluorophenyl)-6-pyridin-3-yl-1-benzothiophen-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile (CID 10346438) is 4-[amino-[4-(4-fluorophenyl)-6-pyridin-3-yl-1-benzothiophen-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[amino-[4-(4-fluorophenyl)-6-pyridin-3-yl-1-benzothiophen-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile?
The canonical SMILES for 4-[amino-[4-(4-fluorophenyl)-6-pyridin-3-yl-1-benzothiophen-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile is Cn1cncc1C(N)(c1ccc(C#N)cc1)c1cc2c(-c3ccc(F)cc3)cc(-c3cccnc3)cc2s1.
What is the InChIKey of 4-[amino-[4-(4-fluorophenyl)-6-pyridin-3-yl-1-benzothiophen-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile?
The InChIKey is SGCIAGCWBCWIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22FN5S/c1-37-19-36-18-29(37)31(34,24-8-4-20(16-33)5-9-24)30-15-27-26(21-6-10-25(32)11-7-21)13-23(14-28(27)38-30)22-3-2-12-35-17-22/h2-15,17-19H,34H2,1H3.
What are the key properties of 4-[amino-[4-(4-fluorophenyl)-6-pyridin-3-yl-1-benzothiophen-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile?
4-[amino-[4-(4-fluorophenyl)-6-pyridin-3-yl-1-benzothiophen-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile has a molecular weight of 515.62 g/mol, XLogP of 6.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[4-(4-fluorophenyl)-6-pyridin-3-yl-1-benzothiophen-2-yl]-(3-methylimidazol-4-yl)methyl]benzonitrile is sourced from PubChem (CID 10346438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).