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

C24H26F8N6O4S — CID 166040693

IUPAC(2R,4R)-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-N-[1,1,1-trifluoro-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxo-2-pyrazin-2-ylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCO[C@H]1CN[C@@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)N2CCN(C)C(=O)C2)(c2cnccn2)C(F)(F)F)C1
InChIInChI=1S/C24H26F8N6O4S/c1-36-9-10-37(14-20(36)39)22(41)23(24(25,26)27,19-13-33-7-8-34-19)38(21(40)18-11-16(42-2)12-35-18)15-3-5-17(6-4-15)43(28,29,30,31)32/h3-8,13,16,18,35H,9-12,14H2,1-2H3/t16-,18-,23?/m1/s1
InChIKeyYIPPNGGRTTZXQP-OZHLYMNESA-N
MW646.56 g/mol
LogP3.60
Rot. Bonds7

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

(2R,4R)-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-N-[1,1,1-trifluoro-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxo-2-pyrazin-2-ylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 166040693) has the molecular formula C24H26F8N6O4S and a molecular weight of 646.56 g/mol. Its IUPAC name is (2R,4R)-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-N-[1,1,1-trifluoro-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxo-2-pyrazin-2-ylpropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-N-[1,1,1-trifluoro-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxo-2-pyrazin-2-ylpropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID166040693
Molecular FormulaC24H26F8N6O4S
Molecular Weight646.56 g/mol
Exact Mass646.16
IUPAC Name(2R,4R)-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-N-[1,1,1-trifluoro-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxo-2-pyrazin-2-ylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCO[C@H]1CN[C@@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)N2CCN(C)C(=O)C2)(c2cnccn2)C(F)(F)F)C1
InChIInChI=1S/C24H26F8N6O4S/c1-36-9-10-37(14-20(36)39)22(41)23(24(25,26)27,19-13-33-7-8-34-19)38(21(40)18-11-16(42-2)12-35-18)15-3-5-17(6-4-15)43(28,29,30,31)32/h3-8,13,16,18,35H,9-12,14H2,1-2H3/t16-,18-,23?/m1/s1
InChIKeyYIPPNGGRTTZXQP-OZHLYMNESA-N
XLogP3.60
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.56
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-N-[1,1,1-trifluoro-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxo-2-pyrazin-2-ylpropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-N-[1,1,1-trifluoro-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxo-2-pyrazin-2-ylpropan-2-yl]pyrrolidine-2-carboxamide (CID 166040693) is (2R,4R)-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-N-[1,1,1-trifluoro-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxo-2-pyrazin-2-ylpropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-N-[1,1,1-trifluoro-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxo-2-pyrazin-2-ylpropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-N-[1,1,1-trifluoro-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxo-2-pyrazin-2-ylpropan-2-yl]pyrrolidine-2-carboxamide is CO[C@H]1CN[C@@H](C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)N2CCN(C)C(=O)C2)(c2cnccn2)C(F)(F)F)C1.
What is the InChIKey of (2R,4R)-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-N-[1,1,1-trifluoro-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxo-2-pyrazin-2-ylpropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is YIPPNGGRTTZXQP-OZHLYMNESA-N. The full InChI is InChI=1S/C24H26F8N6O4S/c1-36-9-10-37(14-20(36)39)22(41)23(24(25,26)27,19-13-33-7-8-34-19)38(21(40)18-11-16(42-2)12-35-18)15-3-5-17(6-4-15)43(28,29,30,31)32/h3-8,13,16,18,35H,9-12,14H2,1-2H3/t16-,18-,23?/m1/s1.
What are the key properties of (2R,4R)-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-N-[1,1,1-trifluoro-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxo-2-pyrazin-2-ylpropan-2-yl]pyrrolidine-2-carboxamide?
(2R,4R)-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-N-[1,1,1-trifluoro-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxo-2-pyrazin-2-ylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 646.56 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-methoxy-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]-N-[1,1,1-trifluoro-3-(4-methyl-3-oxopiperazin-1-yl)-3-oxo-2-pyrazin-2-ylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166040693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).