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

C31H37F3N6O5S — CID 147722288

IUPACmethyl 1-[5-[[4-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
SMILESCOCCOc1ccc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)OC)CC4)cn3)sc2CN2CCC[C@H]2C)cc1C(F)(F)F
InChIInChI=1S/C31H37F3N6O5S/c1-19-5-4-10-40(19)18-25-27(21-6-7-24(45-14-13-43-2)22(15-21)31(32,33)34)37-30(46-25)38-28(41)23-16-36-26(17-35-23)39-11-8-20(9-12-39)29(42)44-3/h6-7,15-17,19-20H,4-5,8-14,18H2,1-3H3,(H,37,38,41)/t19-/m1/s1
InChIKeyGWUPWARTBVRDCM-LJQANCHMSA-N
MW662.74 g/mol
LogP5.27
Rot. Bonds11

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

methyl 1-[5-[[4-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 147722288) has the molecular formula C31H37F3N6O5S and a molecular weight of 662.74 g/mol. Its IUPAC name is methyl 1-[5-[[4-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-[[4-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
PubChem CID147722288
Molecular FormulaC31H37F3N6O5S
Molecular Weight662.74 g/mol
Exact Mass662.25
IUPAC Namemethyl 1-[5-[[4-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
SMILESCOCCOc1ccc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)OC)CC4)cn3)sc2CN2CCC[C@H]2C)cc1C(F)(F)F
InChIInChI=1S/C31H37F3N6O5S/c1-19-5-4-10-40(19)18-25-27(21-6-7-24(45-14-13-43-2)22(15-21)31(32,33)34)37-30(46-25)38-28(41)23-16-36-26(17-35-23)39-11-8-20(9-12-39)29(42)44-3/h6-7,15-17,19-20H,4-5,8-14,18H2,1-3H3,(H,37,38,41)/t19-/m1/s1
InChIKeyGWUPWARTBVRDCM-LJQANCHMSA-N
XLogP5.27
TPSA119.01 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.74
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 1-[5-[[4-[4-(2-methoxyethoxy)-3-(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 methyl 1-[5-[[4-[4-(2-methoxyethoxy)-3-(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 methyl 1-[5-[[4-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate (CID 147722288) is methyl 1-[5-[[4-[4-(2-methoxyethoxy)-3-(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 methyl 1-[5-[[4-[4-(2-methoxyethoxy)-3-(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 methyl 1-[5-[[4-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate is COCCOc1ccc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)OC)CC4)cn3)sc2CN2CCC[C@H]2C)cc1C(F)(F)F.
What is the InChIKey of methyl 1-[5-[[4-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?
The InChIKey is GWUPWARTBVRDCM-LJQANCHMSA-N. The full InChI is InChI=1S/C31H37F3N6O5S/c1-19-5-4-10-40(19)18-25-27(21-6-7-24(45-14-13-43-2)22(15-21)31(32,33)34)37-30(46-25)38-28(41)23-16-36-26(17-35-23)39-11-8-20(9-12-39)29(42)44-3/h6-7,15-17,19-20H,4-5,8-14,18H2,1-3H3,(H,37,38,41)/t19-/m1/s1.
What are the key properties of methyl 1-[5-[[4-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?
methyl 1-[5-[[4-[4-(2-methoxyethoxy)-3-(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 662.74 g/mol, XLogP of 5.27, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-[[4-[4-(2-methoxyethoxy)-3-(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 147722288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).