(2R,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide

C21H17Cl2F3N4O3S — CID 59543529

IUPAC(2R,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@H]2C[C@@H](S(=O)(=O)c3ccc(Cl)cc3Cl)CN2c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C21H17Cl2F3N4O3S/c22-12-3-4-17(15(23)8-12)34(32,33)13-9-16(19(31)29-20(11-27)5-6-20)30(10-13)18-14(21(24,25)26)2-1-7-28-18/h1-4,7-8,13,16H,5-6,9-10H2,(H,29,31)/t13-,16-/m1/s1
InChIKeySAXXUFDIJRCLFF-CZUORRHYSA-N
MW533.36 g/mol
LogP4.00
Rot. Bonds5

About (2R,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide

(2R,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide (PubChem CID 59543529) has the molecular formula C21H17Cl2F3N4O3S and a molecular weight of 533.36 g/mol. Its IUPAC name is (2R,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
PubChem CID59543529
Molecular FormulaC21H17Cl2F3N4O3S
Molecular Weight533.36 g/mol
Exact Mass532.04
IUPAC Name(2R,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@H]2C[C@@H](S(=O)(=O)c3ccc(Cl)cc3Cl)CN2c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C21H17Cl2F3N4O3S/c22-12-3-4-17(15(23)8-12)34(32,33)13-9-16(19(31)29-20(11-27)5-6-20)30(10-13)18-14(21(24,25)26)2-1-7-28-18/h1-4,7-8,13,16H,5-6,9-10H2,(H,29,31)/t13-,16-/m1/s1
InChIKeySAXXUFDIJRCLFF-CZUORRHYSA-N
XLogP4.00
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.36
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide (CID 59543529) is (2R,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@H]2C[C@@H](S(=O)(=O)c3ccc(Cl)cc3Cl)CN2c2ncccc2C(F)(F)F)CC1.
What is the InChIKey of (2R,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The InChIKey is SAXXUFDIJRCLFF-CZUORRHYSA-N. The full InChI is InChI=1S/C21H17Cl2F3N4O3S/c22-12-3-4-17(15(23)8-12)34(32,33)13-9-16(19(31)29-20(11-27)5-6-20)30(10-13)18-14(21(24,25)26)2-1-7-28-18/h1-4,7-8,13,16H,5-6,9-10H2,(H,29,31)/t13-,16-/m1/s1.
What are the key properties of (2R,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
(2R,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide has a molecular weight of 533.36 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59543529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).