(2R)-4-[6-amino-5-(hydroxymethyl)pyrazin-2-yl]-N-[(4-propylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide

C27H31F3N6O5S — CID 67408006

IUPAC(2R)-4-[6-amino-5-(hydroxymethyl)pyrazin-2-yl]-N-[(4-propylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESCCCc1ccc(CNC(=O)[C@H]2CN(c3cnc(CO)c(N)n3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H31F3N6O5S/c1-2-3-18-4-6-19(7-5-18)14-33-26(38)23-16-35(24-15-32-22(17-37)25(31)34-24)12-13-36(23)42(39,40)21-10-8-20(9-11-21)41-27(28,29)30/h4-11,15,23,37H,2-3,12-14,16-17H2,1H3,(H2,31,34)(H,33,38)/t23-/m1/s1
InChIKeyLICYMVRMGXUVRK-HSZRJFAPSA-N
MW608.64 g/mol
LogP2.60
Rot. Bonds10

About (2R)-4-[6-amino-5-(hydroxymethyl)pyrazin-2-yl]-N-[(4-propylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide

(2R)-4-[6-amino-5-(hydroxymethyl)pyrazin-2-yl]-N-[(4-propylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (PubChem CID 67408006) has the molecular formula C27H31F3N6O5S and a molecular weight of 608.64 g/mol. Its IUPAC name is (2R)-4-[6-amino-5-(hydroxymethyl)pyrazin-2-yl]-N-[(4-propylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-[6-amino-5-(hydroxymethyl)pyrazin-2-yl]-N-[(4-propylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
PubChem CID67408006
Molecular FormulaC27H31F3N6O5S
Molecular Weight608.64 g/mol
Exact Mass608.20
IUPAC Name(2R)-4-[6-amino-5-(hydroxymethyl)pyrazin-2-yl]-N-[(4-propylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
SMILESCCCc1ccc(CNC(=O)[C@H]2CN(c3cnc(CO)c(N)n3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H31F3N6O5S/c1-2-3-18-4-6-19(7-5-18)14-33-26(38)23-16-35(24-15-32-22(17-37)25(31)34-24)12-13-36(23)42(39,40)21-10-8-20(9-11-21)41-27(28,29)30/h4-11,15,23,37H,2-3,12-14,16-17H2,1H3,(H2,31,34)(H,33,38)/t23-/m1/s1
InChIKeyLICYMVRMGXUVRK-HSZRJFAPSA-N
XLogP2.60
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.64
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-amino-5-(hydroxymethyl)pyrazin-2-yl]-N-[(4-propylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The IUPAC name of (2R)-4-[6-amino-5-(hydroxymethyl)pyrazin-2-yl]-N-[(4-propylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide (CID 67408006) is (2R)-4-[6-amino-5-(hydroxymethyl)pyrazin-2-yl]-N-[(4-propylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide.
What is the SMILES notation for (2R)-4-[6-amino-5-(hydroxymethyl)pyrazin-2-yl]-N-[(4-propylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The canonical SMILES for (2R)-4-[6-amino-5-(hydroxymethyl)pyrazin-2-yl]-N-[(4-propylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is CCCc1ccc(CNC(=O)[C@H]2CN(c3cnc(CO)c(N)n3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of (2R)-4-[6-amino-5-(hydroxymethyl)pyrazin-2-yl]-N-[(4-propylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
The InChIKey is LICYMVRMGXUVRK-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H31F3N6O5S/c1-2-3-18-4-6-19(7-5-18)14-33-26(38)23-16-35(24-15-32-22(17-37)25(31)34-24)12-13-36(23)42(39,40)21-10-8-20(9-11-21)41-27(28,29)30/h4-11,15,23,37H,2-3,12-14,16-17H2,1H3,(H2,31,34)(H,33,38)/t23-/m1/s1.
What are the key properties of (2R)-4-[6-amino-5-(hydroxymethyl)pyrazin-2-yl]-N-[(4-propylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide?
(2R)-4-[6-amino-5-(hydroxymethyl)pyrazin-2-yl]-N-[(4-propylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide has a molecular weight of 608.64 g/mol, XLogP of 2.60, 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]-N-[(4-propylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide is sourced from PubChem (CID 67408006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).