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

C27H33F5N6O3S — CID 156894662

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

(2R,4R)-1-cyano-4-methoxy-N-[2-oxo-2-(1-piperidin-2-ylethylamino)-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 156894662) has the molecular formula C27H33F5N6O3S and a molecular weight of 616.66 g/mol. Its IUPAC name is (2R,4R)-1-cyano-4-methoxy-N-[2-oxo-2-(1-piperidin-2-ylethylamino)-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-1-cyano-4-methoxy-N-[2-oxo-2-(1-piperidin-2-ylethylamino)-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 156894662
• Molecular Formula: C27H33F5N6O3S
• Molecular Weight: 616.66 g/mol
• Exact Mass: 616.23
• IUPAC Name: (2R,4R)-1-cyano-4-methoxy-N-[2-oxo-2-(1-piperidin-2-ylethylamino)-1-pyridin-3-ylethyl]-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)NC(C)C2CCCCN2)c2cccnc2)N(C#N)C1
• InChI: InChI=1S/C27H33F5N6O3S/c1-18(23-7-3-4-13-35-23)36-26(39)25(19-6-5-12-34-15-19)38(27(40)24-14-21(41-2)16-37(24)17-33)20-8-10-22(11-9-20)42(28,29,30,31)32/h5-6,8-12,15,18,21,23-25,35H,3-4,7,13-14,16H2,1-2H3,(H,36,39)/t18?,21-,23?,24-,25?/m1/s1
• InChIKey: ZCJSPURTAFVRHE-ZHATVVPCSA-N
• XLogP: 5.03
• TPSA: 110.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.66
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
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)-1-cyano-4-methoxy-N-[2-oxo-2-(1-piperidin-2-ylethylamino)-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4R)-1-cyano-4-methoxy-N-[2-oxo-2-(1-piperidin-2-ylethylamino)-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (CID 156894662) is (2R,4R)-1-cyano-4-methoxy-N-[2-oxo-2-(1-piperidin-2-ylethylamino)-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2R,4R)-1-cyano-4-methoxy-N-[2-oxo-2-(1-piperidin-2-ylethylamino)-1-pyridin-3-ylethyl]-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)NC(C)C2CCCCN2)c2cccnc2)N(C#N)C1.

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

The InChIKey is ZCJSPURTAFVRHE-ZHATVVPCSA-N. The full InChI is InChI=1S/C27H33F5N6O3S/c1-18(23-7-3-4-13-35-23)36-26(39)25(19-6-5-12-34-15-19)38(27(40)24-14-21(41-2)16-37(24)17-33)20-8-10-22(11-9-20)42(28,29,30,31)32/h5-6,8-12,15,18,21,23-25,35H,3-4,7,13-14,16H2,1-2H3,(H,36,39)/t18?,21-,23?,24-,25?/m1/s1.

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

(2R,4R)-1-cyano-4-methoxy-N-[2-oxo-2-(1-piperidin-2-ylethylamino)-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 616.66 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-1-cyano-4-methoxy-N-[2-oxo-2-(1-piperidin-2-ylethylamino)-1-pyridin-3-ylethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156894662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).