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

C22H18F6N4O3S — CID 59543681

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

(2R,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide (PubChem CID 59543681) has the molecular formula C22H18F6N4O3S and a molecular weight of 532.47 g/mol. Its IUPAC name is (2R,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
• PubChem CID: 59543681
• Molecular Formula: C22H18F6N4O3S
• Molecular Weight: 532.47 g/mol
• Exact Mass: 532.10
• IUPAC Name: (2R,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
• SMILES: N#CC1(NC(=O)[C@H]2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)CN2c2ncccc2C(F)(F)F)CC1
• InChI: InChI=1S/C22H18F6N4O3S/c23-21(24,25)14-4-1-2-6-17(14)36(34,35)13-10-16(19(33)31-20(12-29)7-8-20)32(11-13)18-15(22(26,27)28)5-3-9-30-18/h1-6,9,13,16H,7-8,10-11H2,(H,31,33)/t13-,16-/m1/s1
• InChIKey: KXYZKSPGWZDZAC-CZUORRHYSA-N
• XLogP: 3.71
• TPSA: 103.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.47
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide (CID 59543681) is (2R,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@H]2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)CN2c2ncccc2C(F)(F)F)CC1.

What is the InChIKey of (2R,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?

The InChIKey is KXYZKSPGWZDZAC-CZUORRHYSA-N. The full InChI is InChI=1S/C22H18F6N4O3S/c23-21(24,25)14-4-1-2-6-17(14)36(34,35)13-10-16(19(33)31-20(12-29)7-8-20)32(11-13)18-15(22(26,27)28)5-3-9-30-18/h1-6,9,13,16H,7-8,10-11H2,(H,31,33)/t13-,16-/m1/s1.

What are the key properties of (2R,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?

(2R,4R)-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide has a molecular weight of 532.47 g/mol, XLogP of 3.71, 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-(trifluoromethyl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59543681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).