(2R,4R)-1-cyano-4-methoxy-N-[1-(4-methyl-3-oxopiperazin-1-yl)-1-oxo-2-pyrazin-2-ylpropan-2-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide

C25H28F5N7O4S — CID 166040460

IUPAC(2R,4R)-1-cyano-4-methoxy-N-[1-(4-methyl-3-oxopiperazin-1-yl)-1-oxo-2-pyrazin-2-ylpropan-2-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
SMILESCO[C@@H]1C[C@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C)(C(=O)N2CCN(C)C(=O)C2)c2cnccn2)N(C#N)C1
InChIInChI=1S/C25H28F5N7O4S/c1-25(21-13-32-8-9-33-21,24(40)35-11-10-34(2)22(38)15-35)37(23(39)20-12-18(41-3)14-36(20)16-31)17-4-6-19(7-5-17)42(26,27,28,29)30/h4-9,13,18,20H,10-12,14-15H2,1-3H3/t18-,20-,25?/m1/s1
InChIKeyADLMFHVCOVZITH-DUTPZCPISA-N
MW617.60 g/mol
LogP3.25
Rot. Bonds7

About (2R,4R)-1-cyano-4-methoxy-N-[1-(4-methyl-3-oxopiperazin-1-yl)-1-oxo-2-pyrazin-2-ylpropan-2-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide

(2R,4R)-1-cyano-4-methoxy-N-[1-(4-methyl-3-oxopiperazin-1-yl)-1-oxo-2-pyrazin-2-ylpropan-2-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 166040460) has the molecular formula C25H28F5N7O4S and a molecular weight of 617.60 g/mol. Its IUPAC name is (2R,4R)-1-cyano-4-methoxy-N-[1-(4-methyl-3-oxopiperazin-1-yl)-1-oxo-2-pyrazin-2-ylpropan-2-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-1-cyano-4-methoxy-N-[1-(4-methyl-3-oxopiperazin-1-yl)-1-oxo-2-pyrazin-2-ylpropan-2-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID166040460
Molecular FormulaC25H28F5N7O4S
Molecular Weight617.60 g/mol
Exact Mass617.18
IUPAC Name(2R,4R)-1-cyano-4-methoxy-N-[1-(4-methyl-3-oxopiperazin-1-yl)-1-oxo-2-pyrazin-2-ylpropan-2-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide
SMILESCO[C@@H]1C[C@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C)(C(=O)N2CCN(C)C(=O)C2)c2cnccn2)N(C#N)C1
InChIInChI=1S/C25H28F5N7O4S/c1-25(21-13-32-8-9-33-21,24(40)35-11-10-34(2)22(38)15-35)37(23(39)20-12-18(41-3)14-36(20)16-31)17-4-6-19(7-5-17)42(26,27,28,29)30/h4-9,13,18,20H,10-12,14-15H2,1-3H3/t18-,20-,25?/m1/s1
InChIKeyADLMFHVCOVZITH-DUTPZCPISA-N
XLogP3.25
TPSA122.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.60
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 (2R,4R)-1-cyano-4-methoxy-N-[1-(4-methyl-3-oxopiperazin-1-yl)-1-oxo-2-pyrazin-2-ylpropan-2-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-1-cyano-4-methoxy-N-[1-(4-methyl-3-oxopiperazin-1-yl)-1-oxo-2-pyrazin-2-ylpropan-2-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide (CID 166040460) is (2R,4R)-1-cyano-4-methoxy-N-[1-(4-methyl-3-oxopiperazin-1-yl)-1-oxo-2-pyrazin-2-ylpropan-2-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-1-cyano-4-methoxy-N-[1-(4-methyl-3-oxopiperazin-1-yl)-1-oxo-2-pyrazin-2-ylpropan-2-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-1-cyano-4-methoxy-N-[1-(4-methyl-3-oxopiperazin-1-yl)-1-oxo-2-pyrazin-2-ylpropan-2-yl]-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)(C(=O)N2CCN(C)C(=O)C2)c2cnccn2)N(C#N)C1.
What is the InChIKey of (2R,4R)-1-cyano-4-methoxy-N-[1-(4-methyl-3-oxopiperazin-1-yl)-1-oxo-2-pyrazin-2-ylpropan-2-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is ADLMFHVCOVZITH-DUTPZCPISA-N. The full InChI is InChI=1S/C25H28F5N7O4S/c1-25(21-13-32-8-9-33-21,24(40)35-11-10-34(2)22(38)15-35)37(23(39)20-12-18(41-3)14-36(20)16-31)17-4-6-19(7-5-17)42(26,27,28,29)30/h4-9,13,18,20H,10-12,14-15H2,1-3H3/t18-,20-,25?/m1/s1.
What are the key properties of (2R,4R)-1-cyano-4-methoxy-N-[1-(4-methyl-3-oxopiperazin-1-yl)-1-oxo-2-pyrazin-2-ylpropan-2-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide?
(2R,4R)-1-cyano-4-methoxy-N-[1-(4-methyl-3-oxopiperazin-1-yl)-1-oxo-2-pyrazin-2-ylpropan-2-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 617.60 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-cyano-4-methoxy-N-[1-(4-methyl-3-oxopiperazin-1-yl)-1-oxo-2-pyrazin-2-ylpropan-2-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166040460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).