N-[3-(3-piperidin-3-ylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(trifluoromethoxy)benzenesulfonamide

C26H23F3N6O3S — CID 122608689

IUPACN-[3-(3-piperidin-3-ylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(Nc1cnc2[nH]cc(-c3ccc4ncn(C5CCCNC5)c4c3)c2c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C26H23F3N6O3S/c27-26(28,29)38-19-4-1-5-20(11-19)39(36,37)34-17-10-21-22(14-32-25(21)31-12-17)16-6-7-23-24(9-16)35(15-33-23)18-3-2-8-30-13-18/h1,4-7,9-12,14-15,18,30,34H,2-3,8,13H2,(H,31,32)
InChIKeyROKKLKMUVISLKZ-UHFFFAOYSA-N
MW556.57 g/mol
LogP5.20
Rot. Bonds6

About N-[3-(3-piperidin-3-ylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(trifluoromethoxy)benzenesulfonamide

N-[3-(3-piperidin-3-ylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(trifluoromethoxy)benzenesulfonamide (PubChem CID 122608689) has the molecular formula C26H23F3N6O3S and a molecular weight of 556.57 g/mol. Its IUPAC name is N-[3-(3-piperidin-3-ylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(3-piperidin-3-ylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(trifluoromethoxy)benzenesulfonamide
PubChem CID122608689
Molecular FormulaC26H23F3N6O3S
Molecular Weight556.57 g/mol
Exact Mass556.15
IUPAC NameN-[3-(3-piperidin-3-ylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(Nc1cnc2[nH]cc(-c3ccc4ncn(C5CCCNC5)c4c3)c2c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C26H23F3N6O3S/c27-26(28,29)38-19-4-1-5-20(11-19)39(36,37)34-17-10-21-22(14-32-25(21)31-12-17)16-6-7-23-24(9-16)35(15-33-23)18-3-2-8-30-13-18/h1,4-7,9-12,14-15,18,30,34H,2-3,8,13H2,(H,31,32)
InChIKeyROKKLKMUVISLKZ-UHFFFAOYSA-N
XLogP5.20
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.57
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-piperidin-3-ylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[3-(3-piperidin-3-ylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(trifluoromethoxy)benzenesulfonamide (CID 122608689) is N-[3-(3-piperidin-3-ylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[3-(3-piperidin-3-ylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[3-(3-piperidin-3-ylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(Nc1cnc2[nH]cc(-c3ccc4ncn(C5CCCNC5)c4c3)c2c1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[3-(3-piperidin-3-ylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is ROKKLKMUVISLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O3S/c27-26(28,29)38-19-4-1-5-20(11-19)39(36,37)34-17-10-21-22(14-32-25(21)31-12-17)16-6-7-23-24(9-16)35(15-33-23)18-3-2-8-30-13-18/h1,4-7,9-12,14-15,18,30,34H,2-3,8,13H2,(H,31,32).
What are the key properties of N-[3-(3-piperidin-3-ylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(trifluoromethoxy)benzenesulfonamide?
N-[3-(3-piperidin-3-ylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 556.57 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-piperidin-3-ylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 122608689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).