(1S)-4-(2-amino-5-chloro-3-pyridinyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol

C15H10ClF5N2O3S — CID 134599233

IUPAC(1S)-4-(2-amino-5-chloro-3-pyridinyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
SMILESNc1ncc(Cl)cc1-c1ccc(S(=O)(=O)C(F)(F)F)c2c1CC(F)(F)[C@H]2O
InChIInChI=1S/C15H10ClF5N2O3S/c16-6-3-8(13(22)23-5-6)7-1-2-10(27(25,26)15(19,20)21)11-9(7)4-14(17,18)12(11)24/h1-3,5,12,24H,4H2,(H2,22,23)/t12-/m0/s1
InChIKeyGDBOFCFUPYTSHT-LBPRGKRZSA-N
MW428.77 g/mol
LogP3.50
Rot. Bonds2

About (1S)-4-(2-amino-5-chloro-3-pyridinyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol

(1S)-4-(2-amino-5-chloro-3-pyridinyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol (PubChem CID 134599233) has the molecular formula C15H10ClF5N2O3S and a molecular weight of 428.77 g/mol. Its IUPAC name is (1S)-4-(2-amino-5-chloro-3-pyridinyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol.

Molecular Properties

Compound Name(1S)-4-(2-amino-5-chloro-3-pyridinyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
PubChem CID134599233
Molecular FormulaC15H10ClF5N2O3S
Molecular Weight428.77 g/mol
Exact Mass428.00
IUPAC Name(1S)-4-(2-amino-5-chloro-3-pyridinyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
SMILESNc1ncc(Cl)cc1-c1ccc(S(=O)(=O)C(F)(F)F)c2c1CC(F)(F)[C@H]2O
InChIInChI=1S/C15H10ClF5N2O3S/c16-6-3-8(13(22)23-5-6)7-1-2-10(27(25,26)15(19,20)21)11-9(7)4-14(17,18)12(11)24/h1-3,5,12,24H,4H2,(H2,22,23)/t12-/m0/s1
InChIKeyGDBOFCFUPYTSHT-LBPRGKRZSA-N
XLogP3.50
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.77
LogP ≤ 53.50
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-5-chloro-3-pyridinyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
The IUPAC name of (1S)-4-(2-amino-5-chloro-3-pyridinyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol (CID 134599233) is (1S)-4-(2-amino-5-chloro-3-pyridinyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol.
What is the SMILES notation for (1S)-4-(2-amino-5-chloro-3-pyridinyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
The canonical SMILES for (1S)-4-(2-amino-5-chloro-3-pyridinyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol is Nc1ncc(Cl)cc1-c1ccc(S(=O)(=O)C(F)(F)F)c2c1CC(F)(F)[C@H]2O.
What is the InChIKey of (1S)-4-(2-amino-5-chloro-3-pyridinyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
The InChIKey is GDBOFCFUPYTSHT-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H10ClF5N2O3S/c16-6-3-8(13(22)23-5-6)7-1-2-10(27(25,26)15(19,20)21)11-9(7)4-14(17,18)12(11)24/h1-3,5,12,24H,4H2,(H2,22,23)/t12-/m0/s1.
What are the key properties of (1S)-4-(2-amino-5-chloro-3-pyridinyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
(1S)-4-(2-amino-5-chloro-3-pyridinyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol has a molecular weight of 428.77 g/mol, XLogP of 3.50, 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-5-chloro-3-pyridinyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol is sourced from PubChem (CID 134599233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).