1-piperidin-3-yl-6-[5-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzimidazole

C27H24F3N5O3S — CID 148801705

IUPAC1-piperidin-3-yl-6-[5-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzimidazole
SMILESO=S(=O)(Cc1cnc2[nH]cc(-c3ccc4ncn(C5CCCNC5)c4c3)c2c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C27H24F3N5O3S/c28-27(29,30)38-20-4-1-5-21(11-20)39(36,37)15-17-9-22-23(14-33-26(22)32-12-17)18-6-7-24-25(10-18)35(16-34-24)19-3-2-8-31-13-19/h1,4-7,9-12,14,16,19,31H,2-3,8,13,15H2,(H,32,33)
InChIKeyOODRXXZKNTZXLJ-UHFFFAOYSA-N
MW555.58 g/mol
LogP5.38
Rot. Bonds6

About 1-piperidin-3-yl-6-[5-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzimidazole

1-piperidin-3-yl-6-[5-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzimidazole (PubChem CID 148801705) has the molecular formula C27H24F3N5O3S and a molecular weight of 555.58 g/mol. Its IUPAC name is 1-piperidin-3-yl-6-[5-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzimidazole.

Molecular Properties

Compound Name1-piperidin-3-yl-6-[5-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzimidazole
PubChem CID148801705
Molecular FormulaC27H24F3N5O3S
Molecular Weight555.58 g/mol
Exact Mass555.16
IUPAC Name1-piperidin-3-yl-6-[5-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzimidazole
SMILESO=S(=O)(Cc1cnc2[nH]cc(-c3ccc4ncn(C5CCCNC5)c4c3)c2c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C27H24F3N5O3S/c28-27(29,30)38-20-4-1-5-21(11-20)39(36,37)15-17-9-22-23(14-33-26(22)32-12-17)18-6-7-24-25(10-18)35(16-34-24)19-3-2-8-31-13-19/h1,4-7,9-12,14,16,19,31H,2-3,8,13,15H2,(H,32,33)
InChIKeyOODRXXZKNTZXLJ-UHFFFAOYSA-N
XLogP5.38
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.58
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-piperidin-3-yl-6-[5-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[3-(3-piperidin-3-ylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]propane-2-sulfonamide
CID 122608763
5-[1-(difluoromethyl)pyrazol-4-yl]-3-(3-piperidin-3-ylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine
CID 122608740
1-methyl-6-[5-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzimidazole
CID 122608789
1-cyclohexyl-6-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazole
CID 122608897
N-piperidin-3-yl-3-(trifluoromethoxy)benzenesulfonamide
CID 63320915
2-(2-piperazin-1-yl-4-pyridinyl)-7-(3-piperidin-3-ylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazine
CID 122670217
2-[4-[7-(3-piperidin-3-ylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-pyridinyl]thiazinane 1,1-dioxide
CID 122670210
3-[3-(4-ethylpiperazin-1-yl)phenyl]-5-(3-piperidin-3-ylbenzimidazol-5-yl)-7H-cyclopenta[b]pyrazine
CID 158280611
3-[3,5-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-5-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 72943766
N-[3-(1,2,4-triazol-4-yl)cyclohexyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 75310646
1-[(3R)-piperidin-3-yl]-3-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 71514253
1-piperidin-3-ylimidazo[4,5-c]pyridin-6-amine
CID 67517127

Frequently Asked Questions

What is the IUPAC name of 1-piperidin-3-yl-6-[5-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzimidazole?
The IUPAC name of 1-piperidin-3-yl-6-[5-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzimidazole (CID 148801705) is 1-piperidin-3-yl-6-[5-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzimidazole.
What is the SMILES notation for 1-piperidin-3-yl-6-[5-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzimidazole?
The canonical SMILES for 1-piperidin-3-yl-6-[5-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzimidazole is O=S(=O)(Cc1cnc2[nH]cc(-c3ccc4ncn(C5CCCNC5)c4c3)c2c1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1-piperidin-3-yl-6-[5-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzimidazole?
The InChIKey is OODRXXZKNTZXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O3S/c28-27(29,30)38-20-4-1-5-21(11-20)39(36,37)15-17-9-22-23(14-33-26(22)32-12-17)18-6-7-24-25(10-18)35(16-34-24)19-3-2-8-31-13-19/h1,4-7,9-12,14,16,19,31H,2-3,8,13,15H2,(H,32,33).
What are the key properties of 1-piperidin-3-yl-6-[5-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzimidazole?
1-piperidin-3-yl-6-[5-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzimidazole has a molecular weight of 555.58 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-3-yl-6-[5-[[3-(trifluoromethoxy)phenyl]sulfonylmethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzimidazole is sourced from PubChem (CID 148801705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).