4-(4-chloro-2-methylsulfonylphenyl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol

C22H24ClF3N2O5S2 — CID 67132166

IUPAC4-(4-chloro-2-methylsulfonylphenyl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol
SMILESCC(C)(CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1ccc(Cl)cc1S(C)(=O)=O
InChIInChI=1S/C22H24ClF3N2O5S2/c1-20(2,16-6-5-14(23)9-18(16)34(3,30)31)12-21(29,22(24,25)26)10-15-7-13-8-19(35(4,32)33)27-11-17(13)28-15/h5-9,11,28-29H,10,12H2,1-4H3
InChIKeySSSCJBFXARPFFW-UHFFFAOYSA-N
MW553.02 g/mol
LogP4.23
Rot. Bonds7

About 4-(4-chloro-2-methylsulfonylphenyl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol

4-(4-chloro-2-methylsulfonylphenyl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol (PubChem CID 67132166) has the molecular formula C22H24ClF3N2O5S2 and a molecular weight of 553.02 g/mol. Its IUPAC name is 4-(4-chloro-2-methylsulfonylphenyl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol.

Molecular Properties

Compound Name4-(4-chloro-2-methylsulfonylphenyl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol
PubChem CID67132166
Molecular FormulaC22H24ClF3N2O5S2
Molecular Weight553.02 g/mol
Exact Mass552.08
IUPAC Name4-(4-chloro-2-methylsulfonylphenyl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol
SMILESCC(C)(CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1ccc(Cl)cc1S(C)(=O)=O
InChIInChI=1S/C22H24ClF3N2O5S2/c1-20(2,16-6-5-14(23)9-18(16)34(3,30)31)12-21(29,22(24,25)26)10-15-7-13-8-19(35(4,32)33)27-11-17(13)28-15/h5-9,11,28-29H,10,12H2,1-4H3
InChIKeySSSCJBFXARPFFW-UHFFFAOYSA-N
XLogP4.23
TPSA117.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.02
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(4-chloro-2-methylsulfonylphenyl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylsulfonylphenyl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol?
The IUPAC name of 4-(4-chloro-2-methylsulfonylphenyl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol (CID 67132166) is 4-(4-chloro-2-methylsulfonylphenyl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol.
What is the SMILES notation for 4-(4-chloro-2-methylsulfonylphenyl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol?
The canonical SMILES for 4-(4-chloro-2-methylsulfonylphenyl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol is CC(C)(CC(O)(Cc1cc2cc(S(C)(=O)=O)ncc2[nH]1)C(F)(F)F)c1ccc(Cl)cc1S(C)(=O)=O.
What is the InChIKey of 4-(4-chloro-2-methylsulfonylphenyl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol?
The InChIKey is SSSCJBFXARPFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N2O5S2/c1-20(2,16-6-5-14(23)9-18(16)34(3,30)31)12-21(29,22(24,25)26)10-15-7-13-8-19(35(4,32)33)27-11-17(13)28-15/h5-9,11,28-29H,10,12H2,1-4H3.
What are the key properties of 4-(4-chloro-2-methylsulfonylphenyl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol?
4-(4-chloro-2-methylsulfonylphenyl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol has a molecular weight of 553.02 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylsulfonylphenyl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol is sourced from PubChem (CID 67132166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).