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

C22H24F4N2O4S2 — CID 70940223

IUPAC(2R)-1,1,1-trifluoro-4-(4-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-methylsulfinyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol
SMILESCS(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3ccc(F)cc3S(C)(=O)=O)C(F)(F)F)[nH]c2cn1
InChIInChI=1S/C22H24F4N2O4S2/c1-20(2,16-6-5-14(23)9-18(16)34(4,31)32)12-21(29,22(24,25)26)10-15-7-13-8-19(33(3)30)27-11-17(13)28-15/h5-9,11,28-29H,10,12H2,1-4H3/t21-,33?/m0/s1
InChIKeyLBLPDZCXPGBYAQ-KEDGCLKXSA-N
MW520.57 g/mol
LogP4.05
Rot. Bonds7

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

(2R)-1,1,1-trifluoro-4-(4-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-methylsulfinyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol (PubChem CID 70940223) has the molecular formula C22H24F4N2O4S2 and a molecular weight of 520.57 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-4-(4-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-methylsulfinyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol.

Molecular Properties

Compound Name(2R)-1,1,1-trifluoro-4-(4-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-methylsulfinyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol
PubChem CID70940223
Molecular FormulaC22H24F4N2O4S2
Molecular Weight520.57 g/mol
Exact Mass520.11
IUPAC Name(2R)-1,1,1-trifluoro-4-(4-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-methylsulfinyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol
SMILESCS(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3ccc(F)cc3S(C)(=O)=O)C(F)(F)F)[nH]c2cn1
InChIInChI=1S/C22H24F4N2O4S2/c1-20(2,16-6-5-14(23)9-18(16)34(4,31)32)12-21(29,22(24,25)26)10-15-7-13-8-19(33(3)30)27-11-17(13)28-15/h5-9,11,28-29H,10,12H2,1-4H3/t21-,33?/m0/s1
InChIKeyLBLPDZCXPGBYAQ-KEDGCLKXSA-N
XLogP4.05
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.57
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-1,1,1-trifluoro-4-(4-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-methylsulfinyl-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 (2R)-1,1,1-trifluoro-4-(4-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-methylsulfinyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol?
The IUPAC name of (2R)-1,1,1-trifluoro-4-(4-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-methylsulfinyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol (CID 70940223) is (2R)-1,1,1-trifluoro-4-(4-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-methylsulfinyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol.
What is the SMILES notation for (2R)-1,1,1-trifluoro-4-(4-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-methylsulfinyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol?
The canonical SMILES for (2R)-1,1,1-trifluoro-4-(4-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-methylsulfinyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol is CS(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3ccc(F)cc3S(C)(=O)=O)C(F)(F)F)[nH]c2cn1.
What is the InChIKey of (2R)-1,1,1-trifluoro-4-(4-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-methylsulfinyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol?
The InChIKey is LBLPDZCXPGBYAQ-KEDGCLKXSA-N. The full InChI is InChI=1S/C22H24F4N2O4S2/c1-20(2,16-6-5-14(23)9-18(16)34(4,31)32)12-21(29,22(24,25)26)10-15-7-13-8-19(33(3)30)27-11-17(13)28-15/h5-9,11,28-29H,10,12H2,1-4H3/t21-,33?/m0/s1.
What are the key properties of (2R)-1,1,1-trifluoro-4-(4-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-methylsulfinyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol?
(2R)-1,1,1-trifluoro-4-(4-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-methylsulfinyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol has a molecular weight of 520.57 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,1,1-trifluoro-4-(4-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-methylsulfinyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol is sourced from PubChem (CID 70940223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).