3-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]benzenesulfonamide

C24H29F3N4O4S — CID 118723176

IUPAC3-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]benzenesulfonamide
SMILESCC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C24H29F3N4O4S/c1-22(2,17-4-3-5-19(12-17)36(28,33)34)15-23(32,24(25,26)27)13-18-10-16-11-21(29-14-20(16)30-18)31-6-8-35-9-7-31/h3-5,10-12,14,30,32H,6-9,13,15H2,1-2H3,(H2,28,33,34)
InChIKeyWGPUIGWWPPLBBA-UHFFFAOYSA-N
MW526.58 g/mol
LogP3.25
Rot. Bonds7

About 3-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]benzenesulfonamide

3-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]benzenesulfonamide (PubChem CID 118723176) has the molecular formula C24H29F3N4O4S and a molecular weight of 526.58 g/mol. Its IUPAC name is 3-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]benzenesulfonamide
PubChem CID118723176
Molecular FormulaC24H29F3N4O4S
Molecular Weight526.58 g/mol
Exact Mass526.19
IUPAC Name3-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]benzenesulfonamide
SMILESCC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C24H29F3N4O4S/c1-22(2,17-4-3-5-19(12-17)36(28,33)34)15-23(32,24(25,26)27)13-18-10-16-11-21(29-14-20(16)30-18)31-6-8-35-9-7-31/h3-5,10-12,14,30,32H,6-9,13,15H2,1-2H3,(H2,28,33,34)
InChIKeyWGPUIGWWPPLBBA-UHFFFAOYSA-N
XLogP3.25
TPSA121.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.58
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]benzenesulfonamide?
The IUPAC name of 3-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]benzenesulfonamide (CID 118723176) is 3-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]benzenesulfonamide?
The canonical SMILES for 3-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]benzenesulfonamide is CC(C)(CC(O)(Cc1cc2cc(N3CCOCC3)ncc2[nH]1)C(F)(F)F)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]benzenesulfonamide?
The InChIKey is WGPUIGWWPPLBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O4S/c1-22(2,17-4-3-5-19(12-17)36(28,33)34)15-23(32,24(25,26)27)13-18-10-16-11-21(29-14-20(16)30-18)31-6-8-35-9-7-31/h3-5,10-12,14,30,32H,6-9,13,15H2,1-2H3,(H2,28,33,34).
What are the key properties of 3-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]benzenesulfonamide?
3-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]benzenesulfonamide has a molecular weight of 526.58 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(5-morpholin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]benzenesulfonamide is sourced from PubChem (CID 118723176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).