ethyl 2-[4-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetate

C29H33ClF3N7O3S — CID 138638553

IUPACethyl 2-[4-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2cnc(C(=O)Nc3nc(-c4cc(Cl)cc(C(F)(F)F)c4)c(CN4CCCC4C)s3)cn2)CC1
InChIInChI=1S/C29H33ClF3N7O3S/c1-3-43-25(41)17-38-7-9-39(10-8-38)24-15-34-22(14-35-24)27(42)37-28-36-26(23(44-28)16-40-6-4-5-18(40)2)19-11-20(29(31,32)33)13-21(30)12-19/h11-15,18H,3-10,16-17H2,1-2H3,(H,36,37,42)
InChIKeyOUAMHXVGAZNSOD-UHFFFAOYSA-N
MW652.14 g/mol
LogP5.19
Rot. Bonds9

About ethyl 2-[4-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetate

ethyl 2-[4-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetate (PubChem CID 138638553) has the molecular formula C29H33ClF3N7O3S and a molecular weight of 652.14 g/mol. Its IUPAC name is ethyl 2-[4-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetate
PubChem CID138638553
Molecular FormulaC29H33ClF3N7O3S
Molecular Weight652.14 g/mol
Exact Mass651.20
IUPAC Nameethyl 2-[4-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2cnc(C(=O)Nc3nc(-c4cc(Cl)cc(C(F)(F)F)c4)c(CN4CCCC4C)s3)cn2)CC1
InChIInChI=1S/C29H33ClF3N7O3S/c1-3-43-25(41)17-38-7-9-39(10-8-38)24-15-34-22(14-35-24)27(42)37-28-36-26(23(44-28)16-40-6-4-5-18(40)2)19-11-20(29(31,32)33)13-21(30)12-19/h11-15,18H,3-10,16-17H2,1-2H3,(H,36,37,42)
InChIKeyOUAMHXVGAZNSOD-UHFFFAOYSA-N
XLogP5.19
TPSA103.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.14
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[4-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetate with MolForge

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Related Compounds

2-[4-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid
CID 129016556
ethane;3-[4-[5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
CID 144971875
ethyl 3-[4-[5-[[4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate
CID 129020806
N-[5-[(2-methylpiperidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-[4-(3-oxopropyl)piperazin-1-yl]pyrazine-2-carboxamide
CID 138638850
2-[4-[5-[[4-(5-chlorothiophen-3-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid
CID 129016640
N-[4-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-5-[4-(3-oxopropyl)piperazin-1-yl]pyrazine-2-carboxamide
CID 129016579
ethyl 2-[(3R)-4-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]acetate
CID 129016277
N-[4-[4-ethoxy-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-5-piperazin-1-ylpyrazine-2-carboxamide
CID 167112415
3-[4-[5-[2-[4-[3-chloro-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 160744622
ethyl 2-[(3R)-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]-3-methylpiperazin-1-yl]acetate
CID 158722841
3-[4-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
CID 129016469
1-[5-[[4-(5-chlorothiophen-3-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 118619645

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetate (CID 138638553) is ethyl 2-[4-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(c2cnc(C(=O)Nc3nc(-c4cc(Cl)cc(C(F)(F)F)c4)c(CN4CCCC4C)s3)cn2)CC1.
What is the InChIKey of ethyl 2-[4-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetate?
The InChIKey is OUAMHXVGAZNSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClF3N7O3S/c1-3-43-25(41)17-38-7-9-39(10-8-38)24-15-34-22(14-35-24)27(42)37-28-36-26(23(44-28)16-40-6-4-5-18(40)2)19-11-20(29(31,32)33)13-21(30)12-19/h11-15,18H,3-10,16-17H2,1-2H3,(H,36,37,42).
What are the key properties of ethyl 2-[4-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetate?
ethyl 2-[4-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetate has a molecular weight of 652.14 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 138638553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).