3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid

C29H36F3N7O4S — CID 129016671

IUPAC3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
SMILESCOc1ccc(C2=C(CN3CCCC3C)SC(NC(=O)c3cnc(N4CCN(CCC(=O)O)CC4)cn3)N2)cc1C(F)(F)F
InChIInChI=1S/C29H36F3N7O4S/c1-18-4-3-8-39(18)17-23-26(19-5-6-22(43-2)20(14-19)29(30,31)32)35-28(44-23)36-27(42)21-15-34-24(16-33-21)38-12-10-37(11-13-38)9-7-25(40)41/h5-6,14-16,18,28,35H,3-4,7-13,17H2,1-2H3,(H,36,42)(H,40,41)
InChIKeyIRSGZOAYJXZCTN-UHFFFAOYSA-N
MW635.71 g/mol
LogP3.30
Rot. Bonds10

About 3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid

3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (PubChem CID 129016671) has the molecular formula C29H36F3N7O4S and a molecular weight of 635.71 g/mol. Its IUPAC name is 3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
PubChem CID129016671
Molecular FormulaC29H36F3N7O4S
Molecular Weight635.71 g/mol
Exact Mass635.25
IUPAC Name3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
SMILESCOc1ccc(C2=C(CN3CCCC3C)SC(NC(=O)c3cnc(N4CCN(CCC(=O)O)CC4)cn3)N2)cc1C(F)(F)F
InChIInChI=1S/C29H36F3N7O4S/c1-18-4-3-8-39(18)17-23-26(19-5-6-22(43-2)20(14-19)29(30,31)32)35-28(44-23)36-27(42)21-15-34-24(16-33-21)38-12-10-37(11-13-38)9-7-25(40)41/h5-6,14-16,18,28,35H,3-4,7-13,17H2,1-2H3,(H,36,42)(H,40,41)
InChIKeyIRSGZOAYJXZCTN-UHFFFAOYSA-N
XLogP3.30
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.71
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (CID 129016671) is 3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is COc1ccc(C2=C(CN3CCCC3C)SC(NC(=O)c3cnc(N4CCN(CCC(=O)O)CC4)cn3)N2)cc1C(F)(F)F.
What is the InChIKey of 3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?
The InChIKey is IRSGZOAYJXZCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N7O4S/c1-18-4-3-8-39(18)17-23-26(19-5-6-22(43-2)20(14-19)29(30,31)32)35-28(44-23)36-27(42)21-15-34-24(16-33-21)38-12-10-37(11-13-38)9-7-25(40)41/h5-6,14-16,18,28,35H,3-4,7-13,17H2,1-2H3,(H,36,42)(H,40,41).
What are the key properties of 3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?
3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid has a molecular weight of 635.71 g/mol, XLogP of 3.30, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 129016671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).