(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide;hydrochloride

C20H24ClF3N4O4S — CID 66771172

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide;hydrochloride
SMILESCl.N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(N4CCOCC4)cc3C(F)(F)F)CN2)CC1
InChIInChI=1S/C20H23F3N4O4S.ClH/c21-20(22,23)15-9-13(27-5-7-31-8-6-27)1-2-17(15)32(29,30)14-10-16(25-11-14)18(28)26-19(12-24)3-4-19;/h1-2,9,14,16,25H,3-8,10-11H2,(H,26,28);1H/t14-,16+;/m1./s1
InChIKeyTVBURIMFZSJQOK-XMZRARIVSA-N
MW508.95 g/mol
LogP1.64
Rot. Bonds5

About (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide;hydrochloride

(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide;hydrochloride (PubChem CID 66771172) has the molecular formula C20H24ClF3N4O4S and a molecular weight of 508.95 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide;hydrochloride
PubChem CID66771172
Molecular FormulaC20H24ClF3N4O4S
Molecular Weight508.95 g/mol
Exact Mass508.12
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide;hydrochloride
SMILESCl.N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(N4CCOCC4)cc3C(F)(F)F)CN2)CC1
InChIInChI=1S/C20H23F3N4O4S.ClH/c21-20(22,23)15-9-13(27-5-7-31-8-6-27)1-2-17(15)32(29,30)14-10-16(25-11-14)18(28)26-19(12-24)3-4-19;/h1-2,9,14,16,25H,3-8,10-11H2,(H,26,28);1H/t14-,16+;/m1./s1
InChIKeyTVBURIMFZSJQOK-XMZRARIVSA-N
XLogP1.64
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.95
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide;hydrochloride (CID 66771172) is (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide;hydrochloride is Cl.N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(N4CCOCC4)cc3C(F)(F)F)CN2)CC1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is TVBURIMFZSJQOK-XMZRARIVSA-N. The full InChI is InChI=1S/C20H23F3N4O4S.ClH/c21-20(22,23)15-9-13(27-5-7-31-8-6-27)1-2-17(15)32(29,30)14-10-16(25-11-14)18(28)26-19(12-24)3-4-19;/h1-2,9,14,16,25H,3-8,10-11H2,(H,26,28);1H/t14-,16+;/m1./s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide;hydrochloride?
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 508.95 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 66771172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).