1-cyano-4-methoxy-N-[2-oxo-1-pyridin-3-yl-2-(1-pyrrolidin-3-ylethylamino)ethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide

C26H31F5N6O3S — CID 156892521

IUPAC1-cyano-4-methoxy-N-[2-oxo-1-pyridin-3-yl-2-(1-pyrrolidin-3-ylethylamino)ethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
SMILESCOC1CC(C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC(C)C2CCNC2)c2cccnc2)N(C#N)C1
InChIInChI=1S/C26H31F5N6O3S/c1-17(18-9-11-34-13-18)35-25(38)24(19-4-3-10-33-14-19)37(26(39)23-12-21(40-2)15-36(23)16-32)20-5-7-22(8-6-20)41(27,28,29,30)31/h3-8,10,14,17-18,21,23-24,34H,9,11-13,15H2,1-2H3,(H,35,38)
InChIKeyQKCAMMJBNGALLF-UHFFFAOYSA-N
MW602.63 g/mol
LogP4.50
Rot. Bonds9

About 1-cyano-4-methoxy-N-[2-oxo-1-pyridin-3-yl-2-(1-pyrrolidin-3-ylethylamino)ethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide

1-cyano-4-methoxy-N-[2-oxo-1-pyridin-3-yl-2-(1-pyrrolidin-3-ylethylamino)ethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 156892521) has the molecular formula C26H31F5N6O3S and a molecular weight of 602.63 g/mol. Its IUPAC name is 1-cyano-4-methoxy-N-[2-oxo-1-pyridin-3-yl-2-(1-pyrrolidin-3-ylethylamino)ethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-cyano-4-methoxy-N-[2-oxo-1-pyridin-3-yl-2-(1-pyrrolidin-3-ylethylamino)ethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID156892521
Molecular FormulaC26H31F5N6O3S
Molecular Weight602.63 g/mol
Exact Mass602.21
IUPAC Name1-cyano-4-methoxy-N-[2-oxo-1-pyridin-3-yl-2-(1-pyrrolidin-3-ylethylamino)ethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
SMILESCOC1CC(C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC(C)C2CCNC2)c2cccnc2)N(C#N)C1
InChIInChI=1S/C26H31F5N6O3S/c1-17(18-9-11-34-13-18)35-25(38)24(19-4-3-10-33-14-19)37(26(39)23-12-21(40-2)15-36(23)16-32)20-5-7-22(8-6-20)41(27,28,29,30)31/h3-8,10,14,17-18,21,23-24,34H,9,11-13,15H2,1-2H3,(H,35,38)
InChIKeyQKCAMMJBNGALLF-UHFFFAOYSA-N
XLogP4.50
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.63
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-4-methoxy-N-[2-oxo-1-pyridin-3-yl-2-(1-pyrrolidin-3-ylethylamino)ethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-cyano-4-methoxy-N-[2-oxo-1-pyridin-3-yl-2-(1-pyrrolidin-3-ylethylamino)ethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (CID 156892521) is 1-cyano-4-methoxy-N-[2-oxo-1-pyridin-3-yl-2-(1-pyrrolidin-3-ylethylamino)ethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-cyano-4-methoxy-N-[2-oxo-1-pyridin-3-yl-2-(1-pyrrolidin-3-ylethylamino)ethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-cyano-4-methoxy-N-[2-oxo-1-pyridin-3-yl-2-(1-pyrrolidin-3-ylethylamino)ethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is COC1CC(C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC(C)C2CCNC2)c2cccnc2)N(C#N)C1.
What is the InChIKey of 1-cyano-4-methoxy-N-[2-oxo-1-pyridin-3-yl-2-(1-pyrrolidin-3-ylethylamino)ethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is QKCAMMJBNGALLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F5N6O3S/c1-17(18-9-11-34-13-18)35-25(38)24(19-4-3-10-33-14-19)37(26(39)23-12-21(40-2)15-36(23)16-32)20-5-7-22(8-6-20)41(27,28,29,30)31/h3-8,10,14,17-18,21,23-24,34H,9,11-13,15H2,1-2H3,(H,35,38).
What are the key properties of 1-cyano-4-methoxy-N-[2-oxo-1-pyridin-3-yl-2-(1-pyrrolidin-3-ylethylamino)ethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?
1-cyano-4-methoxy-N-[2-oxo-1-pyridin-3-yl-2-(1-pyrrolidin-3-ylethylamino)ethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 602.63 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-4-methoxy-N-[2-oxo-1-pyridin-3-yl-2-(1-pyrrolidin-3-ylethylamino)ethyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156892521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).