1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide

C25H28F5N5O3S — CID 156892528

IUPAC1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
SMILESN#CN1CC(O)CC1C(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCCCC1)c1cccnc1
InChIInChI=1S/C25H28F5N5O3S/c26-39(27,28,29,30)21-10-8-19(9-11-21)35(25(38)22-13-20(36)15-34(22)16-31)23(17-5-4-12-32-14-17)24(37)33-18-6-2-1-3-7-18/h4-5,8-12,14,18,20,22-23,36H,1-3,6-7,13,15H2,(H,33,37)
InChIKeyYGAKRWDZJUXNLQ-UHFFFAOYSA-N
MW573.59 g/mol
LogP5.18
Rot. Bonds7

About 1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide

1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 156892528) has the molecular formula C25H28F5N5O3S and a molecular weight of 573.59 g/mol. Its IUPAC name is 1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID156892528
Molecular FormulaC25H28F5N5O3S
Molecular Weight573.59 g/mol
Exact Mass573.18
IUPAC Name1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
SMILESN#CN1CC(O)CC1C(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCCCC1)c1cccnc1
InChIInChI=1S/C25H28F5N5O3S/c26-39(27,28,29,30)21-10-8-19(9-11-21)35(25(38)22-13-20(36)15-34(22)16-31)23(17-5-4-12-32-14-17)24(37)33-18-6-2-1-3-7-18/h4-5,8-12,14,18,20,22-23,36H,1-3,6-7,13,15H2,(H,33,37)
InChIKeyYGAKRWDZJUXNLQ-UHFFFAOYSA-N
XLogP5.18
TPSA109.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.59
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (CID 156892528) is 1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is N#CN1CC(O)CC1C(=O)N(c1ccc(S(F)(F)(F)(F)F)cc1)C(C(=O)NC1CCCCC1)c1cccnc1.
What is the InChIKey of 1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is YGAKRWDZJUXNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F5N5O3S/c26-39(27,28,29,30)21-10-8-19(9-11-21)35(25(38)22-13-20(36)15-34(22)16-31)23(17-5-4-12-32-14-17)24(37)33-18-6-2-1-3-7-18/h4-5,8-12,14,18,20,22-23,36H,1-3,6-7,13,15H2,(H,33,37).
What are the key properties of 1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?
1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 573.59 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156892528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).