(2R,4R)-1-cyano-4-methoxy-N-[3-(8-oxabicyclo[3.2.1]octan-3-ylamino)-3-oxo-1-pyridin-3-ylpropyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide

C28H32F5N5O4S — CID 166799412

About (2R,4R)-1-cyano-4-methoxy-N-[3-(8-oxabicyclo[3.2.1]octan-3-ylamino)-3-oxo-1-pyridin-3-ylpropyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide

(2R,4R)-1-cyano-4-methoxy-N-[3-(8-oxabicyclo[3.2.1]octan-3-ylamino)-3-oxo-1-pyridin-3-ylpropyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 166799412) has the molecular formula C28H32F5N5O4S and a molecular weight of 629.65 g/mol. Its IUPAC name is (2R,4R)-1-cyano-4-methoxy-N-[3-(8-oxabicyclo[3.2.1]octan-3-ylamino)-3-oxo-1-pyridin-3-ylpropyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-1-cyano-4-methoxy-N-[3-(8-oxabicyclo[3.2.1]octan-3-ylamino)-3-oxo-1-pyridin-3-ylpropyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 166799412
• Molecular Formula: C28H32F5N5O4S
• Molecular Weight: 629.65 g/mol
• Exact Mass: 629.21
• IUPAC Name: (2R,4R)-1-cyano-4-methoxy-N-[3-(8-oxabicyclo[3.2.1]octan-3-ylamino)-3-oxo-1-pyridin-3-ylpropyl]-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(CC(=O)NC2CC3CCC(C2)O3)c2cccnc2)N(C#N)C1
• InChI: InChI=1S/C28H32F5N5O4S/c1-41-23-13-26(37(16-23)17-34)28(40)38(20-4-8-24(9-5-20)43(29,30,31,32)33)25(18-3-2-10-35-15-18)14-27(39)36-19-11-21-6-7-22(12-19)42-21/h2-5,8-10,15,19,21-23,25-26H,6-7,11-14,16H2,1H3,(H,36,39)/t19?,21?,22?,23-,25?,26-/m1/s1
• InChIKey: QVHIUBKLQDVNHE-CDKIBIOZSA-N
• XLogP: 5.60
• TPSA: 107.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.65
LogP ≤ 5	5.60
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)-1-cyano-4-methoxy-N-[3-(8-oxabicyclo[3.2.1]octan-3-ylamino)-3-oxo-1-pyridin-3-ylpropyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4R)-1-cyano-4-methoxy-N-[3-(8-oxabicyclo[3.2.1]octan-3-ylamino)-3-oxo-1-pyridin-3-ylpropyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (CID 166799412) is (2R,4R)-1-cyano-4-methoxy-N-[3-(8-oxabicyclo[3.2.1]octan-3-ylamino)-3-oxo-1-pyridin-3-ylpropyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4R)-1-cyano-4-methoxy-N-[3-(8-oxabicyclo[3.2.1]octan-3-ylamino)-3-oxo-1-pyridin-3-ylpropyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4R)-1-cyano-4-methoxy-N-[3-(8-oxabicyclo[3.2.1]octan-3-ylamino)-3-oxo-1-pyridin-3-ylpropyl]-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(CC(=O)NC2CC3CCC(C2)O3)c2cccnc2)N(C#N)C1.

What is the InChIKey of (2R,4R)-1-cyano-4-methoxy-N-[3-(8-oxabicyclo[3.2.1]octan-3-ylamino)-3-oxo-1-pyridin-3-ylpropyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

The InChIKey is QVHIUBKLQDVNHE-CDKIBIOZSA-N. The full InChI is InChI=1S/C28H32F5N5O4S/c1-41-23-13-26(37(16-23)17-34)28(40)38(20-4-8-24(9-5-20)43(29,30,31,32)33)25(18-3-2-10-35-15-18)14-27(39)36-19-11-21-6-7-22(12-19)42-21/h2-5,8-10,15,19,21-23,25-26H,6-7,11-14,16H2,1H3,(H,36,39)/t19?,21?,22?,23-,25?,26-/m1/s1.

What are the key properties of (2R,4R)-1-cyano-4-methoxy-N-[3-(8-oxabicyclo[3.2.1]octan-3-ylamino)-3-oxo-1-pyridin-3-ylpropyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?

(2R,4R)-1-cyano-4-methoxy-N-[3-(8-oxabicyclo[3.2.1]octan-3-ylamino)-3-oxo-1-pyridin-3-ylpropyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 629.65 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-1-cyano-4-methoxy-N-[3-(8-oxabicyclo[3.2.1]octan-3-ylamino)-3-oxo-1-pyridin-3-ylpropyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166799412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).