(1S)-2,2-difluoro-4-pyridin-3-yl-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol

C15H10F5NO3S — CID 134259138

IUPAC(1S)-2,2-difluoro-4-pyridin-3-yl-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
SMILESO=S(=O)(c1ccc(-c2cccnc2)c2c1[C@H](O)C(F)(F)C2)C(F)(F)F
InChIInChI=1S/C15H10F5NO3S/c16-14(17)6-10-9(8-2-1-5-21-7-8)3-4-11(12(10)13(14)22)25(23,24)15(18,19)20/h1-5,7,13,22H,6H2/t13-/m0/s1
InChIKeyLKLXPWOQJCQJQX-ZDUSSCGKSA-N
MW379.31 g/mol
LogP3.27
Rot. Bonds2

About (1S)-2,2-difluoro-4-pyridin-3-yl-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol

(1S)-2,2-difluoro-4-pyridin-3-yl-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol (PubChem CID 134259138) has the molecular formula C15H10F5NO3S and a molecular weight of 379.31 g/mol. Its IUPAC name is (1S)-2,2-difluoro-4-pyridin-3-yl-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol.

Molecular Properties

Compound Name(1S)-2,2-difluoro-4-pyridin-3-yl-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
PubChem CID134259138
Molecular FormulaC15H10F5NO3S
Molecular Weight379.31 g/mol
Exact Mass379.03
IUPAC Name(1S)-2,2-difluoro-4-pyridin-3-yl-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
SMILESO=S(=O)(c1ccc(-c2cccnc2)c2c1[C@H](O)C(F)(F)C2)C(F)(F)F
InChIInChI=1S/C15H10F5NO3S/c16-14(17)6-10-9(8-2-1-5-21-7-8)3-4-11(12(10)13(14)22)25(23,24)15(18,19)20/h1-5,7,13,22H,6H2/t13-/m0/s1
InChIKeyLKLXPWOQJCQJQX-ZDUSSCGKSA-N
XLogP3.27
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.31
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-difluoro-4-pyridin-3-yl-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
The IUPAC name of (1S)-2,2-difluoro-4-pyridin-3-yl-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol (CID 134259138) is (1S)-2,2-difluoro-4-pyridin-3-yl-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol.
What is the SMILES notation for (1S)-2,2-difluoro-4-pyridin-3-yl-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
The canonical SMILES for (1S)-2,2-difluoro-4-pyridin-3-yl-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol is O=S(=O)(c1ccc(-c2cccnc2)c2c1[C@H](O)C(F)(F)C2)C(F)(F)F.
What is the InChIKey of (1S)-2,2-difluoro-4-pyridin-3-yl-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
The InChIKey is LKLXPWOQJCQJQX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H10F5NO3S/c16-14(17)6-10-9(8-2-1-5-21-7-8)3-4-11(12(10)13(14)22)25(23,24)15(18,19)20/h1-5,7,13,22H,6H2/t13-/m0/s1.
What are the key properties of (1S)-2,2-difluoro-4-pyridin-3-yl-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
(1S)-2,2-difluoro-4-pyridin-3-yl-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol has a molecular weight of 379.31 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-difluoro-4-pyridin-3-yl-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol is sourced from PubChem (CID 134259138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).