(4-phenylphenyl)methylazanide;(2R)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid

C31H27F3N7O5S- — CID 158829119

IUPAC(4-phenylphenyl)methylazanide;(2R)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
SMILESO=C(O)[C@H]1CN(c2cnc3cncnc3n2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1.[NH-]Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H15F3N6O5S.C13H12N/c19-18(20,21)32-11-1-3-12(4-2-11)33(30,31)27-6-5-26(9-14(27)17(28)29)15-8-23-13-7-22-10-24-16(13)25-15;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-4,7-8,10,14H,5-6,9H2,(H,28,29);1-9,14H,10H2/q;-1/t14-;/m1./s1
InChIKeyIWVAZQKLBQUKAG-PFEQFJNWSA-N
MW666.66 g/mol
LogP5.19
Rot. Bonds7

About (4-phenylphenyl)methylazanide;(2R)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid

(4-phenylphenyl)methylazanide;(2R)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid (PubChem CID 158829119) has the molecular formula C31H27F3N7O5S- and a molecular weight of 666.66 g/mol. Its IUPAC name is (4-phenylphenyl)methylazanide;(2R)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name(4-phenylphenyl)methylazanide;(2R)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
PubChem CID158829119
Molecular FormulaC31H27F3N7O5S-
Molecular Weight666.66 g/mol
Exact Mass666.18
IUPAC Name(4-phenylphenyl)methylazanide;(2R)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
SMILESO=C(O)[C@H]1CN(c2cnc3cncnc3n2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1.[NH-]Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H15F3N6O5S.C13H12N/c19-18(20,21)32-11-1-3-12(4-2-11)33(30,31)27-6-5-26(9-14(27)17(28)29)15-8-23-13-7-22-10-24-16(13)25-15;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-4,7-8,10,14H,5-6,9H2,(H,28,29);1-9,14H,10H2/q;-1/t14-;/m1./s1
InChIKeyIWVAZQKLBQUKAG-PFEQFJNWSA-N
XLogP5.19
TPSA162.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.66
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl)methylazanide;(2R)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
The IUPAC name of (4-phenylphenyl)methylazanide;(2R)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid (CID 158829119) is (4-phenylphenyl)methylazanide;(2R)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid.
What is the SMILES notation for (4-phenylphenyl)methylazanide;(2R)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
The canonical SMILES for (4-phenylphenyl)methylazanide;(2R)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid is O=C(O)[C@H]1CN(c2cnc3cncnc3n2)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1.[NH-]Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4-phenylphenyl)methylazanide;(2R)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
The InChIKey is IWVAZQKLBQUKAG-PFEQFJNWSA-N. The full InChI is InChI=1S/C18H15F3N6O5S.C13H12N/c19-18(20,21)32-11-1-3-12(4-2-11)33(30,31)27-6-5-26(9-14(27)17(28)29)15-8-23-13-7-22-10-24-16(13)25-15;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-4,7-8,10,14H,5-6,9H2,(H,28,29);1-9,14H,10H2/q;-1/t14-;/m1./s1.
What are the key properties of (4-phenylphenyl)methylazanide;(2R)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?
(4-phenylphenyl)methylazanide;(2R)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid has a molecular weight of 666.66 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl)methylazanide;(2R)-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 158829119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).