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

C25H22F3N5O3S — CID 122608682

IUPACN-[3-(3-tert-butylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(trifluoromethoxy)benzenesulfonamide
SMILESCC(C)(C)n1cnc2ccc(-c3c[nH]c4ncc(NS(=O)(=O)c5cccc(OC(F)(F)F)c5)cc34)cc21
InChIInChI=1S/C25H22F3N5O3S/c1-24(2,3)33-14-31-21-8-7-15(9-22(21)33)20-13-30-23-19(20)10-16(12-29-23)32-37(34,35)18-6-4-5-17(11-18)36-25(26,27)28/h4-14,32H,1-3H3,(H,29,30)
InChIKeyRCNOKUOQSIKOFV-UHFFFAOYSA-N
MW529.54 g/mol
LogP6.03
Rot. Bonds5

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

N-[3-(3-tert-butylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(trifluoromethoxy)benzenesulfonamide (PubChem CID 122608682) has the molecular formula C25H22F3N5O3S and a molecular weight of 529.54 g/mol. Its IUPAC name is N-[3-(3-tert-butylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(3-tert-butylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(trifluoromethoxy)benzenesulfonamide
PubChem CID122608682
Molecular FormulaC25H22F3N5O3S
Molecular Weight529.54 g/mol
Exact Mass529.14
IUPAC NameN-[3-(3-tert-butylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(trifluoromethoxy)benzenesulfonamide
SMILESCC(C)(C)n1cnc2ccc(-c3c[nH]c4ncc(NS(=O)(=O)c5cccc(OC(F)(F)F)c5)cc34)cc21
InChIInChI=1S/C25H22F3N5O3S/c1-24(2,3)33-14-31-21-8-7-15(9-22(21)33)20-13-30-23-19(20)10-16(12-29-23)32-37(34,35)18-6-4-5-17(11-18)36-25(26,27)28/h4-14,32H,1-3H3,(H,29,30)
InChIKeyRCNOKUOQSIKOFV-UHFFFAOYSA-N
XLogP6.03
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.54
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-tert-butylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[3-(3-tert-butylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(trifluoromethoxy)benzenesulfonamide (CID 122608682) is N-[3-(3-tert-butylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[3-(3-tert-butylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[3-(3-tert-butylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(trifluoromethoxy)benzenesulfonamide is CC(C)(C)n1cnc2ccc(-c3c[nH]c4ncc(NS(=O)(=O)c5cccc(OC(F)(F)F)c5)cc34)cc21.
What is the InChIKey of N-[3-(3-tert-butylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is RCNOKUOQSIKOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O3S/c1-24(2,3)33-14-31-21-8-7-15(9-22(21)33)20-13-30-23-19(20)10-16(12-29-23)32-37(34,35)18-6-4-5-17(11-18)36-25(26,27)28/h4-14,32H,1-3H3,(H,29,30).
What are the key properties of N-[3-(3-tert-butylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(trifluoromethoxy)benzenesulfonamide?
N-[3-(3-tert-butylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 529.54 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-tert-butylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 122608682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).