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

C22H24F4N2O5S2 — CID 44545262

IUPAC1,1,1-trifluoro-4-(3-fluoro-2-methylsulfonylphenyl)-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)c1cccc(F)c1S(C)(=O)=O
InChIInChI=1S/C22H24F4N2O5S2/c1-20(2,15-6-5-7-16(23)19(15)35(4,32)33)12-21(29,22(24,25)26)10-14-8-13-9-18(34(3,30)31)27-11-17(13)28-14/h5-9,11,28-29H,10,12H2,1-4H3
InChIKeyKOQIXSKOEYLFLT-UHFFFAOYSA-N
MW536.57 g/mol
LogP3.71
Rot. Bonds7

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

1,1,1-trifluoro-4-(3-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol (PubChem CID 44545262) has the molecular formula C22H24F4N2O5S2 and a molecular weight of 536.57 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(3-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(3-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol
PubChem CID44545262
Molecular FormulaC22H24F4N2O5S2
Molecular Weight536.57 g/mol
Exact Mass536.11
IUPAC Name1,1,1-trifluoro-4-(3-fluoro-2-methylsulfonylphenyl)-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)c1cccc(F)c1S(C)(=O)=O
InChIInChI=1S/C22H24F4N2O5S2/c1-20(2,15-6-5-7-16(23)19(15)35(4,32)33)12-21(29,22(24,25)26)10-14-8-13-9-18(34(3,30)31)27-11-17(13)28-14/h5-9,11,28-29H,10,12H2,1-4H3
InChIKeyKOQIXSKOEYLFLT-UHFFFAOYSA-N
XLogP3.71
TPSA117.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.57
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1,1,1-trifluoro-4-(3-fluoro-2-methylsulfonylphenyl)-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 1,1,1-trifluoro-4-(3-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-(3-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol (CID 44545262) is 1,1,1-trifluoro-4-(3-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-(3-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-(3-fluoro-2-methylsulfonylphenyl)-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)c1cccc(F)c1S(C)(=O)=O.
What is the InChIKey of 1,1,1-trifluoro-4-(3-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol?
The InChIKey is KOQIXSKOEYLFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N2O5S2/c1-20(2,15-6-5-7-16(23)19(15)35(4,32)33)12-21(29,22(24,25)26)10-14-8-13-9-18(34(3,30)31)27-11-17(13)28-14/h5-9,11,28-29H,10,12H2,1-4H3.
What are the key properties of 1,1,1-trifluoro-4-(3-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol?
1,1,1-trifluoro-4-(3-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol has a molecular weight of 536.57 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(3-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol is sourced from PubChem (CID 44545262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).