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

C24H29F3N2O3S2 — CID 143906768

IUPAC1,1,1-trifluoro-4-methyl-4-(2-methylsulfinylphenyl)-2-[(5-propylsulfinyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol
SMILESCCCS(=O)c1cc2cc(CC(O)(CC(C)(C)c3ccccc3S(C)=O)C(F)(F)F)[nH]c2cn1
InChIInChI=1S/C24H29F3N2O3S2/c1-5-10-34(32)21-12-16-11-17(29-19(16)14-28-21)13-23(30,24(25,26)27)15-22(2,3)18-8-6-7-9-20(18)33(4)31/h6-9,11-12,14,29-30H,5,10,13,15H2,1-4H3
InChIKeyQYWSRGOOSONREX-UHFFFAOYSA-N
MW514.64 g/mol
LogP5.02
Rot. Bonds9

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

1,1,1-trifluoro-4-methyl-4-(2-methylsulfinylphenyl)-2-[(5-propylsulfinyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol (PubChem CID 143906768) has the molecular formula C24H29F3N2O3S2 and a molecular weight of 514.64 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-methyl-4-(2-methylsulfinylphenyl)-2-[(5-propylsulfinyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-methyl-4-(2-methylsulfinylphenyl)-2-[(5-propylsulfinyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol
PubChem CID143906768
Molecular FormulaC24H29F3N2O3S2
Molecular Weight514.64 g/mol
Exact Mass514.16
IUPAC Name1,1,1-trifluoro-4-methyl-4-(2-methylsulfinylphenyl)-2-[(5-propylsulfinyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol
SMILESCCCS(=O)c1cc2cc(CC(O)(CC(C)(C)c3ccccc3S(C)=O)C(F)(F)F)[nH]c2cn1
InChIInChI=1S/C24H29F3N2O3S2/c1-5-10-34(32)21-12-16-11-17(29-19(16)14-28-21)13-23(30,24(25,26)27)15-22(2,3)18-8-6-7-9-20(18)33(4)31/h6-9,11-12,14,29-30H,5,10,13,15H2,1-4H3
InChIKeyQYWSRGOOSONREX-UHFFFAOYSA-N
XLogP5.02
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.64
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-methyl-4-(2-methylsulfinylphenyl)-2-[(5-propylsulfinyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-methyl-4-(2-methylsulfinylphenyl)-2-[(5-propylsulfinyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol (CID 143906768) is 1,1,1-trifluoro-4-methyl-4-(2-methylsulfinylphenyl)-2-[(5-propylsulfinyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-methyl-4-(2-methylsulfinylphenyl)-2-[(5-propylsulfinyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-methyl-4-(2-methylsulfinylphenyl)-2-[(5-propylsulfinyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol is CCCS(=O)c1cc2cc(CC(O)(CC(C)(C)c3ccccc3S(C)=O)C(F)(F)F)[nH]c2cn1.
What is the InChIKey of 1,1,1-trifluoro-4-methyl-4-(2-methylsulfinylphenyl)-2-[(5-propylsulfinyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol?
The InChIKey is QYWSRGOOSONREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O3S2/c1-5-10-34(32)21-12-16-11-17(29-19(16)14-28-21)13-23(30,24(25,26)27)15-22(2,3)18-8-6-7-9-20(18)33(4)31/h6-9,11-12,14,29-30H,5,10,13,15H2,1-4H3.
What are the key properties of 1,1,1-trifluoro-4-methyl-4-(2-methylsulfinylphenyl)-2-[(5-propylsulfinyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol?
1,1,1-trifluoro-4-methyl-4-(2-methylsulfinylphenyl)-2-[(5-propylsulfinyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol has a molecular weight of 514.64 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-methyl-4-(2-methylsulfinylphenyl)-2-[(5-propylsulfinyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol is sourced from PubChem (CID 143906768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).