(2S)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide

C20H17ClF3N3O4S — CID 122687346

IUPAC(2S)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)ccc1Cl)[C@@H]1CCCN1S(=O)(=O)c1cc2cnccc2o1
InChIInChI=1S/C20H17ClF3N3O4S/c21-15-4-3-14(20(22,23)24)8-12(15)11-26-19(28)16-2-1-7-27(16)32(29,30)18-9-13-10-25-6-5-17(13)31-18/h3-6,8-10,16H,1-2,7,11H2,(H,26,28)/t16-/m0/s1
InChIKeyDSYWEZNGWFYVMC-INIZCTEOSA-N
MW487.89 g/mol
LogP3.97
Rot. Bonds5

About (2S)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide

(2S)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide (PubChem CID 122687346) has the molecular formula C20H17ClF3N3O4S and a molecular weight of 487.89 g/mol. Its IUPAC name is (2S)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide
PubChem CID122687346
Molecular FormulaC20H17ClF3N3O4S
Molecular Weight487.89 g/mol
Exact Mass487.06
IUPAC Name(2S)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)ccc1Cl)[C@@H]1CCCN1S(=O)(=O)c1cc2cnccc2o1
InChIInChI=1S/C20H17ClF3N3O4S/c21-15-4-3-14(20(22,23)24)8-12(15)11-26-19(28)16-2-1-7-27(16)32(29,30)18-9-13-10-25-6-5-17(13)31-18/h3-6,8-10,16H,1-2,7,11H2,(H,26,28)/t16-/m0/s1
InChIKeyDSYWEZNGWFYVMC-INIZCTEOSA-N
XLogP3.97
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.89
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide (CID 122687346) is (2S)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide is O=C(NCc1cc(C(F)(F)F)ccc1Cl)[C@@H]1CCCN1S(=O)(=O)c1cc2cnccc2o1.
What is the InChIKey of (2S)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is DSYWEZNGWFYVMC-INIZCTEOSA-N. The full InChI is InChI=1S/C20H17ClF3N3O4S/c21-15-4-3-14(20(22,23)24)8-12(15)11-26-19(28)16-2-1-7-27(16)32(29,30)18-9-13-10-25-6-5-17(13)31-18/h3-6,8-10,16H,1-2,7,11H2,(H,26,28)/t16-/m0/s1.
What are the key properties of (2S)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide?
(2S)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 487.89 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 122687346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).