3-amino-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid

C27H29F3N6O5S — CID 67408231

IUPAC3-amino-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
SMILESCC(C)c1ccc(CNC(=O)[C@H]2CN(c3cnc(C(=O)O)c(N)n3)CCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H29F3N6O5S/c1-16(2)18-5-3-17(4-6-18)13-33-25(37)21-15-35(22-14-32-23(26(38)39)24(31)34-22)11-12-36(21)42(40,41)20-9-7-19(8-10-20)27(28,29)30/h3-10,14,16,21H,11-13,15H2,1-2H3,(H2,31,34)(H,33,37)(H,38,39)/t21-/m1/s1
InChIKeyBTXJRYALIDNFEX-OAQYLSRUSA-N
MW606.63 g/mol
LogP3.10
Rot. Bonds8

About 3-amino-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid

3-amino-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid (PubChem CID 67408231) has the molecular formula C27H29F3N6O5S and a molecular weight of 606.63 g/mol. Its IUPAC name is 3-amino-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
PubChem CID67408231
Molecular FormulaC27H29F3N6O5S
Molecular Weight606.63 g/mol
Exact Mass606.19
IUPAC Name3-amino-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
SMILESCC(C)c1ccc(CNC(=O)[C@H]2CN(c3cnc(C(=O)O)c(N)n3)CCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H29F3N6O5S/c1-16(2)18-5-3-17(4-6-18)13-33-25(37)21-15-35(22-14-32-23(26(38)39)24(31)34-22)11-12-36(21)42(40,41)20-9-7-19(8-10-20)27(28,29)30/h3-10,14,16,21H,11-13,15H2,1-2H3,(H2,31,34)(H,33,37)(H,38,39)/t21-/m1/s1
InChIKeyBTXJRYALIDNFEX-OAQYLSRUSA-N
XLogP3.10
TPSA158.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.63
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-amino-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid (CID 67408231) is 3-amino-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-amino-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-amino-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid is CC(C)c1ccc(CNC(=O)[C@H]2CN(c3cnc(C(=O)O)c(N)n3)CCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 3-amino-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?
The InChIKey is BTXJRYALIDNFEX-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H29F3N6O5S/c1-16(2)18-5-3-17(4-6-18)13-33-25(37)21-15-35(22-14-32-23(26(38)39)24(31)34-22)11-12-36(21)42(40,41)20-9-7-19(8-10-20)27(28,29)30/h3-10,14,16,21H,11-13,15H2,1-2H3,(H2,31,34)(H,33,37)(H,38,39)/t21-/m1/s1.
What are the key properties of 3-amino-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?
3-amino-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 606.63 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 67408231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).