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

C29H32F4N6O3S — CID 148537044

IUPAC2-[4-[5-[2-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(c2cnc(C(=O)Cc3nc(-c4cc(F)cc(C(F)(F)F)c4)c(CN4CCC[C@H]4C)s3)cn2)CC1
InChIInChI=1S/C29H32F4N6O3S/c1-17-4-3-5-39(17)16-24-27(19-10-20(29(31,32)33)12-21(30)11-19)36-26(43-24)13-23(40)22-14-35-25(15-34-22)38-8-6-37(7-9-38)18(2)28(41)42/h10-12,14-15,17-18H,3-9,13,16H2,1-2H3,(H,41,42)/t17-,18?/m1/s1
InChIKeyMRKUVLMXKGNNKB-QNSVNVJESA-N
MW620.67 g/mol
LogP4.76
Rot. Bonds9

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

2-[4-[5-[2-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (PubChem CID 148537044) has the molecular formula C29H32F4N6O3S and a molecular weight of 620.67 g/mol. Its IUPAC name is 2-[4-[5-[2-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[5-[2-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
PubChem CID148537044
Molecular FormulaC29H32F4N6O3S
Molecular Weight620.67 g/mol
Exact Mass620.22
IUPAC Name2-[4-[5-[2-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(c2cnc(C(=O)Cc3nc(-c4cc(F)cc(C(F)(F)F)c4)c(CN4CCC[C@H]4C)s3)cn2)CC1
InChIInChI=1S/C29H32F4N6O3S/c1-17-4-3-5-39(17)16-24-27(19-10-20(29(31,32)33)12-21(30)11-19)36-26(43-24)13-23(40)22-14-35-25(15-34-22)38-8-6-37(7-9-38)18(2)28(41)42/h10-12,14-15,17-18H,3-9,13,16H2,1-2H3,(H,41,42)/t17-,18?/m1/s1
InChIKeyMRKUVLMXKGNNKB-QNSVNVJESA-N
XLogP4.76
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.67
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[2-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[5-[2-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (CID 148537044) is 2-[4-[5-[2-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[5-[2-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[5-[2-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(c2cnc(C(=O)Cc3nc(-c4cc(F)cc(C(F)(F)F)c4)c(CN4CCC[C@H]4C)s3)cn2)CC1.
What is the InChIKey of 2-[4-[5-[2-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?
The InChIKey is MRKUVLMXKGNNKB-QNSVNVJESA-N. The full InChI is InChI=1S/C29H32F4N6O3S/c1-17-4-3-5-39(17)16-24-27(19-10-20(29(31,32)33)12-21(30)11-19)36-26(43-24)13-23(40)22-14-35-25(15-34-22)38-8-6-37(7-9-38)18(2)28(41)42/h10-12,14-15,17-18H,3-9,13,16H2,1-2H3,(H,41,42)/t17-,18?/m1/s1.
What are the key properties of 2-[4-[5-[2-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?
2-[4-[5-[2-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid has a molecular weight of 620.67 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[2-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 148537044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).