(1S)-4-(2-amino-3-pyridinyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol

C15H11F5N2O3S — CID 134259119

IUPAC(1S)-4-(2-amino-3-pyridinyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
SMILESNc1ncccc1-c1ccc(S(=O)(=O)C(F)(F)F)c2c1CC(F)(F)[C@H]2O
InChIInChI=1S/C15H11F5N2O3S/c16-14(17)6-9-7(8-2-1-5-22-13(8)21)3-4-10(11(9)12(14)23)26(24,25)15(18,19)20/h1-5,12,23H,6H2,(H2,21,22)/t12-/m0/s1
InChIKeyLFJNAOWZNSJGJA-LBPRGKRZSA-N
MW394.32 g/mol
LogP2.85
Rot. Bonds2

About (1S)-4-(2-amino-3-pyridinyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol

(1S)-4-(2-amino-3-pyridinyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol (PubChem CID 134259119) has the molecular formula C15H11F5N2O3S and a molecular weight of 394.32 g/mol. Its IUPAC name is (1S)-4-(2-amino-3-pyridinyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol.

Molecular Properties

Compound Name(1S)-4-(2-amino-3-pyridinyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
PubChem CID134259119
Molecular FormulaC15H11F5N2O3S
Molecular Weight394.32 g/mol
Exact Mass394.04
IUPAC Name(1S)-4-(2-amino-3-pyridinyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
SMILESNc1ncccc1-c1ccc(S(=O)(=O)C(F)(F)F)c2c1CC(F)(F)[C@H]2O
InChIInChI=1S/C15H11F5N2O3S/c16-14(17)6-9-7(8-2-1-5-22-13(8)21)3-4-10(11(9)12(14)23)26(24,25)15(18,19)20/h1-5,12,23H,6H2,(H2,21,22)/t12-/m0/s1
InChIKeyLFJNAOWZNSJGJA-LBPRGKRZSA-N
XLogP2.85
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-(2-amino-3-pyridinyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
The IUPAC name of (1S)-4-(2-amino-3-pyridinyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol (CID 134259119) is (1S)-4-(2-amino-3-pyridinyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol.
What is the SMILES notation for (1S)-4-(2-amino-3-pyridinyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
The canonical SMILES for (1S)-4-(2-amino-3-pyridinyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol is Nc1ncccc1-c1ccc(S(=O)(=O)C(F)(F)F)c2c1CC(F)(F)[C@H]2O.
What is the InChIKey of (1S)-4-(2-amino-3-pyridinyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
The InChIKey is LFJNAOWZNSJGJA-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H11F5N2O3S/c16-14(17)6-9-7(8-2-1-5-22-13(8)21)3-4-10(11(9)12(14)23)26(24,25)15(18,19)20/h1-5,12,23H,6H2,(H2,21,22)/t12-/m0/s1.
What are the key properties of (1S)-4-(2-amino-3-pyridinyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
(1S)-4-(2-amino-3-pyridinyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol has a molecular weight of 394.32 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-(2-amino-3-pyridinyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol is sourced from PubChem (CID 134259119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).