ethyl 1-[5-[[4-[3-fluoro-4-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate

C29H32F4N6O3S — CID 118630385

IUPACethyl 1-[5-[[4-[3-fluoro-4-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cnc(C(=O)Nc3nc(-c4ccc(C(F)(F)F)c(F)c4)c(CN4CCC[C@H]4C)s3)cn2)CC1
InChIInChI=1S/C29H32F4N6O3S/c1-3-42-27(41)18-8-11-38(12-9-18)24-15-34-22(14-35-24)26(40)37-28-36-25(23(43-28)16-39-10-4-5-17(39)2)19-6-7-20(21(30)13-19)29(31,32)33/h6-7,13-15,17-18H,3-5,8-12,16H2,1-2H3,(H,36,37,40)/t17-/m1/s1
InChIKeyLUAYXESBHNYTGE-QGZVFWFLSA-N
MW620.67 g/mol
LogP5.77
Rot. Bonds8

About ethyl 1-[5-[[4-[3-fluoro-4-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate

ethyl 1-[5-[[4-[3-fluoro-4-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 118630385) has the molecular formula C29H32F4N6O3S and a molecular weight of 620.67 g/mol. Its IUPAC name is ethyl 1-[5-[[4-[3-fluoro-4-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[[4-[3-fluoro-4-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
PubChem CID118630385
Molecular FormulaC29H32F4N6O3S
Molecular Weight620.67 g/mol
Exact Mass620.22
IUPAC Nameethyl 1-[5-[[4-[3-fluoro-4-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cnc(C(=O)Nc3nc(-c4ccc(C(F)(F)F)c(F)c4)c(CN4CCC[C@H]4C)s3)cn2)CC1
InChIInChI=1S/C29H32F4N6O3S/c1-3-42-27(41)18-8-11-38(12-9-18)24-15-34-22(14-35-24)26(40)37-28-36-25(23(43-28)16-39-10-4-5-17(39)2)19-6-7-20(21(30)13-19)29(31,32)33/h6-7,13-15,17-18H,3-5,8-12,16H2,1-2H3,(H,36,37,40)/t17-/m1/s1
InChIKeyLUAYXESBHNYTGE-QGZVFWFLSA-N
XLogP5.77
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.67
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[5-[[4-[3-fluoro-4-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[[4-[3-fluoro-4-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-[[4-[3-fluoro-4-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate (CID 118630385) is ethyl 1-[5-[[4-[3-fluoro-4-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[[4-[3-fluoro-4-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[[4-[3-fluoro-4-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cnc(C(=O)Nc3nc(-c4ccc(C(F)(F)F)c(F)c4)c(CN4CCC[C@H]4C)s3)cn2)CC1.
What is the InChIKey of ethyl 1-[5-[[4-[3-fluoro-4-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?
The InChIKey is LUAYXESBHNYTGE-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H32F4N6O3S/c1-3-42-27(41)18-8-11-38(12-9-18)24-15-34-22(14-35-24)26(40)37-28-36-25(23(43-28)16-39-10-4-5-17(39)2)19-6-7-20(21(30)13-19)29(31,32)33/h6-7,13-15,17-18H,3-5,8-12,16H2,1-2H3,(H,36,37,40)/t17-/m1/s1.
What are the key properties of ethyl 1-[5-[[4-[3-fluoro-4-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?
ethyl 1-[5-[[4-[3-fluoro-4-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 620.67 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[[4-[3-fluoro-4-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 118630385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).