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

C28H31F3N6O5S — CID 67411910

IUPACmethyl 3-amino-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1ncc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C(C)C)cc3)C2)nc1N
InChIInChI=1S/C28H31F3N6O5S/c1-17(2)19-6-4-18(5-7-19)14-34-26(38)22-16-36(23-15-33-24(25(32)35-23)27(39)42-3)12-13-37(22)43(40,41)21-10-8-20(9-11-21)28(29,30)31/h4-11,15,17,22H,12-14,16H2,1-3H3,(H2,32,35)(H,34,38)/t22-/m1/s1
InChIKeyDQUHHOVFJIMMBS-JOCHJYFZSA-N
MW620.65 g/mol
LogP3.18
Rot. Bonds8

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

methyl 3-amino-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate (PubChem CID 67411910) has the molecular formula C28H31F3N6O5S and a molecular weight of 620.65 g/mol. Its IUPAC name is methyl 3-amino-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate
PubChem CID67411910
Molecular FormulaC28H31F3N6O5S
Molecular Weight620.65 g/mol
Exact Mass620.20
IUPAC Namemethyl 3-amino-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1ncc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C(C)C)cc3)C2)nc1N
InChIInChI=1S/C28H31F3N6O5S/c1-17(2)19-6-4-18(5-7-19)14-34-26(38)22-16-36(23-15-33-24(25(32)35-23)27(39)42-3)12-13-37(22)43(40,41)21-10-8-20(9-11-21)28(29,30)31/h4-11,15,17,22H,12-14,16H2,1-3H3,(H2,32,35)(H,34,38)/t22-/m1/s1
InChIKeyDQUHHOVFJIMMBS-JOCHJYFZSA-N
XLogP3.18
TPSA147.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.65
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-amino-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate (CID 67411910) is methyl 3-amino-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate is COC(=O)c1ncc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C(C)C)cc3)C2)nc1N.
What is the InChIKey of methyl 3-amino-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate?
The InChIKey is DQUHHOVFJIMMBS-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H31F3N6O5S/c1-17(2)19-6-4-18(5-7-19)14-34-26(38)22-16-36(23-15-33-24(25(32)35-23)27(39)42-3)12-13-37(22)43(40,41)21-10-8-20(9-11-21)28(29,30)31/h4-11,15,17,22H,12-14,16H2,1-3H3,(H2,32,35)(H,34,38)/t22-/m1/s1.
What are the key properties of methyl 3-amino-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate?
methyl 3-amino-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate has a molecular weight of 620.65 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 67411910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).