4-[5-(4-methylsulfinylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

C27H26N4OS — CID 142474947

IUPAC4-[5-(4-methylsulfinylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCS(=O)c1ccc(-c2ncc3c(ccn3CC3CCNCC3)c2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C27H26N4OS/c1-33(32)23-8-6-22(7-9-23)27-26(21-4-2-19(16-28)3-5-21)24-12-15-31(25(24)17-30-27)18-20-10-13-29-14-11-20/h2-9,12,15,17,20,29H,10-11,13-14,18H2,1H3
InChIKeyNEPHLOMDOMYEBC-UHFFFAOYSA-N
MW454.60 g/mol
LogP4.98
Rot. Bonds5

About 4-[5-(4-methylsulfinylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

4-[5-(4-methylsulfinylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 142474947) has the molecular formula C27H26N4OS and a molecular weight of 454.60 g/mol. Its IUPAC name is 4-[5-(4-methylsulfinylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(4-methylsulfinylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
PubChem CID142474947
Molecular FormulaC27H26N4OS
Molecular Weight454.60 g/mol
Exact Mass454.18
IUPAC Name4-[5-(4-methylsulfinylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCS(=O)c1ccc(-c2ncc3c(ccn3CC3CCNCC3)c2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C27H26N4OS/c1-33(32)23-8-6-22(7-9-23)27-26(21-4-2-19(16-28)3-5-21)24-12-15-31(25(24)17-30-27)18-20-10-13-29-14-11-20/h2-9,12,15,17,20,29H,10-11,13-14,18H2,1H3
InChIKeyNEPHLOMDOMYEBC-UHFFFAOYSA-N
XLogP4.98
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 142474822
4-[1-(cyclohexylmethyl)-5-(6-methyl-3-pyridinyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 163714160
4-(4-isocyanophenyl)-5-(4-methylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridine
CID 149416554
4-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]aniline
CID 153493456
4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)-5-(4-propan-2-ylphenyl)pyrrolo[2,3-c]pyridine
CID 153493394
4-[5-(1-methylindazol-5-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 142474849
2-[4-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]phenyl]propan-2-ol
CID 153493393
4-[1-(cyclohexylmethyl)-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 163814389
4-[5-[3-methanimidoyl-4-(methylamino)phenyl]-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]-3-methylbenzonitrile
CID 170388346
1-[4-[4-(4-isocyanophenyl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-5-yl]phenyl]propan-1-one
CID 161082616
4-[5-(4-ethoxyphenyl)-1-methylpyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 170387770
7-[4-(4-isocyanophenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 153493427

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylsulfinylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 4-[5-(4-methylsulfinylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 142474947) is 4-[5-(4-methylsulfinylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 4-[5-(4-methylsulfinylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 4-[5-(4-methylsulfinylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is CS(=O)c1ccc(-c2ncc3c(ccn3CC3CCNCC3)c2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[5-(4-methylsulfinylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The InChIKey is NEPHLOMDOMYEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4OS/c1-33(32)23-8-6-22(7-9-23)27-26(21-4-2-19(16-28)3-5-21)24-12-15-31(25(24)17-30-27)18-20-10-13-29-14-11-20/h2-9,12,15,17,20,29H,10-11,13-14,18H2,1H3.
What are the key properties of 4-[5-(4-methylsulfinylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
4-[5-(4-methylsulfinylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile has a molecular weight of 454.60 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylsulfinylphenyl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 142474947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).