(2R,4R)-N-[2-[(3S)-3-aminopiperidin-1-yl]-2-oxo-1-pyridin-3-ylethyl]-1-cyano-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide

C25H29F5N6O3S — CID 156892925

About (2R,4R)-N-[2-[(3S)-3-aminopiperidin-1-yl]-2-oxo-1-pyridin-3-ylethyl]-1-cyano-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide

(2R,4R)-N-[2-[(3S)-3-aminopiperidin-1-yl]-2-oxo-1-pyridin-3-ylethyl]-1-cyano-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 156892925) has the molecular formula C25H29F5N6O3S and a molecular weight of 588.60 g/mol. Its IUPAC name is (2R,4R)-N-[2-[(3S)-3-aminopiperidin-1-yl]-2-oxo-1-pyridin-3-ylethyl]-1-cyano-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-N-[2-[(3S)-3-aminopiperidin-1-yl]-2-oxo-1-pyridin-3-ylethyl]-1-cyano-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 156892925
• Molecular Formula: C25H29F5N6O3S
• Molecular Weight: 588.60 g/mol
• Exact Mass: 588.19
• IUPAC Name: (2R,4R)-N-[2-[(3S)-3-aminopiperidin-1-yl]-2-oxo-1-pyridin-3-ylethyl]-1-cyano-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
• SMILES: CO[C@@H]1C[C@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)N2CCC[C@H](N)C2)c2cccnc2)N(C#N)C1
• InChI: InChI=1S/C25H29F5N6O3S/c1-39-20-12-22(35(15-20)16-31)24(37)36(19-6-8-21(9-7-19)40(26,27,28,29)30)23(17-4-2-10-33-13-17)25(38)34-11-3-5-18(32)14-34/h2,4,6-10,13,18,20,22-23H,3,5,11-12,14-15,32H2,1H3/t18-,20+,22+,23?/m0/s1
• InChIKey: YRDIQWWCXBPYGQ-WACPTKPGSA-N
• XLogP: 4.33
• TPSA: 115.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.60
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[2-[(3S)-3-aminopiperidin-1-yl]-2-oxo-1-pyridin-3-ylethyl]-1-cyano-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4R)-N-[2-[(3S)-3-aminopiperidin-1-yl]-2-oxo-1-pyridin-3-ylethyl]-1-cyano-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (CID 156892925) is (2R,4R)-N-[2-[(3S)-3-aminopiperidin-1-yl]-2-oxo-1-pyridin-3-ylethyl]-1-cyano-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4R)-N-[2-[(3S)-3-aminopiperidin-1-yl]-2-oxo-1-pyridin-3-ylethyl]-1-cyano-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4R)-N-[2-[(3S)-3-aminopiperidin-1-yl]-2-oxo-1-pyridin-3-ylethyl]-1-cyano-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is CO[C@@H]1C[C@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)N2CCC[C@H](N)C2)c2cccnc2)N(C#N)C1.

What is the InChIKey of (2R,4R)-N-[2-[(3S)-3-aminopiperidin-1-yl]-2-oxo-1-pyridin-3-ylethyl]-1-cyano-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

The InChIKey is YRDIQWWCXBPYGQ-WACPTKPGSA-N. The full InChI is InChI=1S/C25H29F5N6O3S/c1-39-20-12-22(35(15-20)16-31)24(37)36(19-6-8-21(9-7-19)40(26,27,28,29)30)23(17-4-2-10-33-13-17)25(38)34-11-3-5-18(32)14-34/h2,4,6-10,13,18,20,22-23H,3,5,11-12,14-15,32H2,1H3/t18-,20+,22+,23?/m0/s1.

What are the key properties of (2R,4R)-N-[2-[(3S)-3-aminopiperidin-1-yl]-2-oxo-1-pyridin-3-ylethyl]-1-cyano-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

(2R,4R)-N-[2-[(3S)-3-aminopiperidin-1-yl]-2-oxo-1-pyridin-3-ylethyl]-1-cyano-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 588.60 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-N-[2-[(3S)-3-aminopiperidin-1-yl]-2-oxo-1-pyridin-3-ylethyl]-1-cyano-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156892925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).