4-[2-(4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

C22H22FN5O2S — CID 175818915

IUPAC4-[2-(4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCS(=O)(=O)N1CCC(n2c(-c3ccnc4[nH]ccc34)cnc2-c2ccc(F)cc2)CC1
InChIInChI=1S/C22H22FN5O2S/c1-31(29,30)27-12-8-17(9-13-27)28-20(18-6-10-24-21-19(18)7-11-25-21)14-26-22(28)15-2-4-16(23)5-3-15/h2-7,10-11,14,17H,8-9,12-13H2,1H3,(H,24,25)
InChIKeyQRFPSSNWDCYWKG-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.83
Rot. Bonds4

About 4-[2-(4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

4-[2-(4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 175818915) has the molecular formula C22H22FN5O2S and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID175818915
Molecular FormulaC22H22FN5O2S
Molecular Weight439.52 g/mol
Exact Mass439.15
IUPAC Name4-[2-(4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCS(=O)(=O)N1CCC(n2c(-c3ccnc4[nH]ccc34)cnc2-c2ccc(F)cc2)CC1
InChIInChI=1S/C22H22FN5O2S/c1-31(29,30)27-12-8-17(9-13-27)28-20(18-6-10-24-21-19(18)7-11-25-21)14-26-22(28)15-2-4-16(23)5-3-15/h2-7,10-11,14,17H,8-9,12-13H2,1H3,(H,24,25)
InChIKeyQRFPSSNWDCYWKG-UHFFFAOYSA-N
XLogP3.83
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]cyclohexyl]methanesulfonamide
CID 139552341
3-(1-methylsulfonylazepan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 67278332
1-[4-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]cyclohexyl]ethenesulfonamide
CID 175714717
4-[4-(4-fluorophenyl)imidazol-1-yl]-1-methylsulfonylpiperidine
CID 155674763
3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 67278113
4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 57482994
3-(dimethylamino)-1-[4-[4-(4-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazol-1-yl]piperidin-1-yl]propan-1-one
CID 139552383
N-methyl-N-(4-methyl-1-methylsulfonylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 73040573
4-[5-[2-(4-fluoro-2-methylanilino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazol-1-yl]cyclohexan-1-ol
CID 139886268
(3R)-3-methyl-4-[6-(1-methylsulfonylpyrrolidin-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
CID 137498333
N-methyl-N-[(3R)-1-methylsulfonylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 134271150
2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 129237027

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-[2-(4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (CID 175818915) is 4-[2-(4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-[2-(4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is CS(=O)(=O)N1CCC(n2c(-c3ccnc4[nH]ccc34)cnc2-c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[2-(4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is QRFPSSNWDCYWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2S/c1-31(29,30)27-12-8-17(9-13-27)28-20(18-6-10-24-21-19(18)7-11-25-21)14-26-22(28)15-2-4-16(23)5-3-15/h2-7,10-11,14,17H,8-9,12-13H2,1H3,(H,24,25).
What are the key properties of 4-[2-(4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
4-[2-(4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 439.52 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 175818915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).