5-[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-(4-ethylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid

C28H31F2N5O5S — CID 67410788

IUPAC5-[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-(4-ethylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
SMILESCCc1ccc(S(=O)(=O)N2CCN(c3cnc(C(=O)O)cn3)C[C@@H]2C(=O)NCc2ccc(C(F)(F)CC)cc2)cc1
InChIInChI=1S/C28H31F2N5O5S/c1-3-19-7-11-22(12-8-19)41(39,40)35-14-13-34(25-17-31-23(16-32-25)27(37)38)18-24(35)26(36)33-15-20-5-9-21(10-6-20)28(29,30)4-2/h5-12,16-17,24H,3-4,13-15,18H2,1-2H3,(H,33,36)(H,37,38)/t24-/m1/s1
InChIKeyWNSFUYDDQWGMIS-XMMPIXPASA-N
MW587.65 g/mol
LogP3.43
Rot. Bonds10

About 5-[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-(4-ethylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid

5-[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-(4-ethylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid (PubChem CID 67410788) has the molecular formula C28H31F2N5O5S and a molecular weight of 587.65 g/mol. Its IUPAC name is 5-[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-(4-ethylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-(4-ethylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
PubChem CID67410788
Molecular FormulaC28H31F2N5O5S
Molecular Weight587.65 g/mol
Exact Mass587.20
IUPAC Name5-[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-(4-ethylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
SMILESCCc1ccc(S(=O)(=O)N2CCN(c3cnc(C(=O)O)cn3)C[C@@H]2C(=O)NCc2ccc(C(F)(F)CC)cc2)cc1
InChIInChI=1S/C28H31F2N5O5S/c1-3-19-7-11-22(12-8-19)41(39,40)35-14-13-34(25-17-31-23(16-32-25)27(37)38)18-24(35)26(36)33-15-20-5-9-21(10-6-20)28(29,30)4-2/h5-12,16-17,24H,3-4,13-15,18H2,1-2H3,(H,33,36)(H,37,38)/t24-/m1/s1
InChIKeyWNSFUYDDQWGMIS-XMMPIXPASA-N
XLogP3.43
TPSA132.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.65
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-(4-ethylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-(4-ethylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid (CID 67410788) is 5-[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-(4-ethylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-(4-ethylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-(4-ethylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid is CCc1ccc(S(=O)(=O)N2CCN(c3cnc(C(=O)O)cn3)C[C@@H]2C(=O)NCc2ccc(C(F)(F)CC)cc2)cc1.
What is the InChIKey of 5-[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-(4-ethylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?
The InChIKey is WNSFUYDDQWGMIS-XMMPIXPASA-N. The full InChI is InChI=1S/C28H31F2N5O5S/c1-3-19-7-11-22(12-8-19)41(39,40)35-14-13-34(25-17-31-23(16-32-25)27(37)38)18-24(35)26(36)33-15-20-5-9-21(10-6-20)28(29,30)4-2/h5-12,16-17,24H,3-4,13-15,18H2,1-2H3,(H,33,36)(H,37,38)/t24-/m1/s1.
What are the key properties of 5-[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-(4-ethylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid?
5-[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-(4-ethylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 587.65 g/mol, XLogP of 3.43, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-(4-ethylphenyl)sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 67410788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).