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

C29H35F4N7O4S — CID 129016733

IUPAC3-[4-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
SMILESCOc1c(F)cc(C2=C(CN3CCC[C@H]3C)SC(NC(=O)c3cnc(N4CCN(CCC(=O)O)CC4)cn3)N2)cc1C(F)(F)F
InChIInChI=1S/C29H35F4N7O4S/c1-17-4-3-6-40(17)16-22-25(18-12-19(29(31,32)33)26(44-2)20(30)13-18)36-28(45-22)37-27(43)21-14-35-23(15-34-21)39-10-8-38(9-11-39)7-5-24(41)42/h12-15,17,28,36H,3-11,16H2,1-2H3,(H,37,43)(H,41,42)/t17-,28?/m1/s1
InChIKeyOZULFSATBMFPDS-WPUOIDIFSA-N
MW653.70 g/mol
LogP3.44
Rot. Bonds10

About 3-[4-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-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-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (PubChem CID 129016733) has the molecular formula C29H35F4N7O4S and a molecular weight of 653.70 g/mol. Its IUPAC name is 3-[4-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-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-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
PubChem CID129016733
Molecular FormulaC29H35F4N7O4S
Molecular Weight653.70 g/mol
Exact Mass653.24
IUPAC Name3-[4-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
SMILESCOc1c(F)cc(C2=C(CN3CCC[C@H]3C)SC(NC(=O)c3cnc(N4CCN(CCC(=O)O)CC4)cn3)N2)cc1C(F)(F)F
InChIInChI=1S/C29H35F4N7O4S/c1-17-4-3-6-40(17)16-22-25(18-12-19(29(31,32)33)26(44-2)20(30)13-18)36-28(45-22)37-27(43)21-14-35-23(15-34-21)39-10-8-38(9-11-39)7-5-24(41)42/h12-15,17,28,36H,3-11,16H2,1-2H3,(H,37,43)(H,41,42)/t17-,28?/m1/s1
InChIKeyOZULFSATBMFPDS-WPUOIDIFSA-N
XLogP3.44
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.70
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[4-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-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-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-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-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (CID 129016733) is 3-[4-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-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-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-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-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is COc1c(F)cc(C2=C(CN3CCC[C@H]3C)SC(NC(=O)c3cnc(N4CCN(CCC(=O)O)CC4)cn3)N2)cc1C(F)(F)F.
What is the InChIKey of 3-[4-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-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 OZULFSATBMFPDS-WPUOIDIFSA-N. The full InChI is InChI=1S/C29H35F4N7O4S/c1-17-4-3-6-40(17)16-22-25(18-12-19(29(31,32)33)26(44-2)20(30)13-18)36-28(45-22)37-27(43)21-14-35-23(15-34-21)39-10-8-38(9-11-39)7-5-24(41)42/h12-15,17,28,36H,3-11,16H2,1-2H3,(H,37,43)(H,41,42)/t17-,28?/m1/s1.
What are the key properties of 3-[4-[5-[[4-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-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-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-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 653.70 g/mol, XLogP of 3.44, 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-[3-fluoro-4-methoxy-5-(trifluoromethyl)phenyl]-5-[[(2R)-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 129016733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).