(2R)-4-[6-amino-5-(hydroxymethyl)pyrazin-2-yl]-1-(benzenesulfonyl)-N-[(4-butylphenyl)methyl]piperazine-2-carboxamide;ethane;trifluoro(methoxy)methane

C31H43F3N6O5S — CID 143561328

IUPAC(2R)-4-[6-amino-5-(hydroxymethyl)pyrazin-2-yl]-1-(benzenesulfonyl)-N-[(4-butylphenyl)methyl]piperazine-2-carboxamide;ethane;trifluoro(methoxy)methane
SMILESCC.CCCCc1ccc(CNC(=O)[C@H]2CN(c3cnc(CO)c(N)n3)CCN2S(=O)(=O)c2ccccc2)cc1.COC(F)(F)F
InChIInChI=1S/C27H34N6O4S.C2H3F3O.C2H6/c1-2-3-7-20-10-12-21(13-11-20)16-30-27(35)24-18-32(25-17-29-23(19-34)26(28)31-25)14-15-33(24)38(36,37)22-8-5-4-6-9-22;1-6-2(3,4)5;1-2/h4-6,8-13,17,24,34H,2-3,7,14-16,18-19H2,1H3,(H2,28,31)(H,30,35);1H3;1-2H3/t24-;;/m1../s1
InChIKeyVJWWGDDHKBNRLF-PPLJNSMQSA-N
MW668.78 g/mol
LogP4.27
Rot. Bonds10

About (2R)-4-[6-amino-5-(hydroxymethyl)pyrazin-2-yl]-1-(benzenesulfonyl)-N-[(4-butylphenyl)methyl]piperazine-2-carboxamide;ethane;trifluoro(methoxy)methane

(2R)-4-[6-amino-5-(hydroxymethyl)pyrazin-2-yl]-1-(benzenesulfonyl)-N-[(4-butylphenyl)methyl]piperazine-2-carboxamide;ethane;trifluoro(methoxy)methane (PubChem CID 143561328) has the molecular formula C31H43F3N6O5S and a molecular weight of 668.78 g/mol. Its IUPAC name is (2R)-4-[6-amino-5-(hydroxymethyl)pyrazin-2-yl]-1-(benzenesulfonyl)-N-[(4-butylphenyl)methyl]piperazine-2-carboxamide;ethane;trifluoro(methoxy)methane.

Molecular Properties

Compound Name(2R)-4-[6-amino-5-(hydroxymethyl)pyrazin-2-yl]-1-(benzenesulfonyl)-N-[(4-butylphenyl)methyl]piperazine-2-carboxamide;ethane;trifluoro(methoxy)methane
PubChem CID143561328
Molecular FormulaC31H43F3N6O5S
Molecular Weight668.78 g/mol
Exact Mass668.30
IUPAC Name(2R)-4-[6-amino-5-(hydroxymethyl)pyrazin-2-yl]-1-(benzenesulfonyl)-N-[(4-butylphenyl)methyl]piperazine-2-carboxamide;ethane;trifluoro(methoxy)methane
SMILESCC.CCCCc1ccc(CNC(=O)[C@H]2CN(c3cnc(CO)c(N)n3)CCN2S(=O)(=O)c2ccccc2)cc1.COC(F)(F)F
InChIInChI=1S/C27H34N6O4S.C2H3F3O.C2H6/c1-2-3-7-20-10-12-21(13-11-20)16-30-27(35)24-18-32(25-17-29-23(19-34)26(28)31-25)14-15-33(24)38(36,37)22-8-5-4-6-9-22;1-6-2(3,4)5;1-2/h4-6,8-13,17,24,34H,2-3,7,14-16,18-19H2,1H3,(H2,28,31)(H,30,35);1H3;1-2H3/t24-;;/m1../s1
InChIKeyVJWWGDDHKBNRLF-PPLJNSMQSA-N
XLogP4.27
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.78
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-4-[6-amino-5-(hydroxymethyl)pyrazin-2-yl]-1-(benzenesulfonyl)-N-[(4-butylphenyl)methyl]piperazine-2-carboxamide;ethane;trifluoro(methoxy)methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-amino-5-(hydroxymethyl)pyrazin-2-yl]-1-(benzenesulfonyl)-N-[(4-butylphenyl)methyl]piperazine-2-carboxamide;ethane;trifluoro(methoxy)methane?
The IUPAC name of (2R)-4-[6-amino-5-(hydroxymethyl)pyrazin-2-yl]-1-(benzenesulfonyl)-N-[(4-butylphenyl)methyl]piperazine-2-carboxamide;ethane;trifluoro(methoxy)methane (CID 143561328) is (2R)-4-[6-amino-5-(hydroxymethyl)pyrazin-2-yl]-1-(benzenesulfonyl)-N-[(4-butylphenyl)methyl]piperazine-2-carboxamide;ethane;trifluoro(methoxy)methane.
What is the SMILES notation for (2R)-4-[6-amino-5-(hydroxymethyl)pyrazin-2-yl]-1-(benzenesulfonyl)-N-[(4-butylphenyl)methyl]piperazine-2-carboxamide;ethane;trifluoro(methoxy)methane?
The canonical SMILES for (2R)-4-[6-amino-5-(hydroxymethyl)pyrazin-2-yl]-1-(benzenesulfonyl)-N-[(4-butylphenyl)methyl]piperazine-2-carboxamide;ethane;trifluoro(methoxy)methane is CC.CCCCc1ccc(CNC(=O)[C@H]2CN(c3cnc(CO)c(N)n3)CCN2S(=O)(=O)c2ccccc2)cc1.COC(F)(F)F.
What is the InChIKey of (2R)-4-[6-amino-5-(hydroxymethyl)pyrazin-2-yl]-1-(benzenesulfonyl)-N-[(4-butylphenyl)methyl]piperazine-2-carboxamide;ethane;trifluoro(methoxy)methane?
The InChIKey is VJWWGDDHKBNRLF-PPLJNSMQSA-N. The full InChI is InChI=1S/C27H34N6O4S.C2H3F3O.C2H6/c1-2-3-7-20-10-12-21(13-11-20)16-30-27(35)24-18-32(25-17-29-23(19-34)26(28)31-25)14-15-33(24)38(36,37)22-8-5-4-6-9-22;1-6-2(3,4)5;1-2/h4-6,8-13,17,24,34H,2-3,7,14-16,18-19H2,1H3,(H2,28,31)(H,30,35);1H3;1-2H3/t24-;;/m1../s1.
What are the key properties of (2R)-4-[6-amino-5-(hydroxymethyl)pyrazin-2-yl]-1-(benzenesulfonyl)-N-[(4-butylphenyl)methyl]piperazine-2-carboxamide;ethane;trifluoro(methoxy)methane?
(2R)-4-[6-amino-5-(hydroxymethyl)pyrazin-2-yl]-1-(benzenesulfonyl)-N-[(4-butylphenyl)methyl]piperazine-2-carboxamide;ethane;trifluoro(methoxy)methane has a molecular weight of 668.78 g/mol, XLogP of 4.27, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[6-amino-5-(hydroxymethyl)pyrazin-2-yl]-1-(benzenesulfonyl)-N-[(4-butylphenyl)methyl]piperazine-2-carboxamide;ethane;trifluoro(methoxy)methane is sourced from PubChem (CID 143561328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).