2,5-dimethyl-1-(thiophen-2-ylmethyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyrrole-3-carboxamide

C20H20F3N3O2S — CID 55689376

IUPAC2,5-dimethyl-1-(thiophen-2-ylmethyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccnc(OCC(F)(F)F)c2)c(C)n1Cc1cccs1
InChIInChI=1S/C20H20F3N3O2S/c1-13-8-17(14(2)26(13)11-16-4-3-7-29-16)19(27)25-10-15-5-6-24-18(9-15)28-12-20(21,22)23/h3-9H,10-12H2,1-2H3,(H,25,27)
InChIKeyDKFJMYBDDUKNJF-UHFFFAOYSA-N
MW423.46 g/mol
LogP4.48
Rot. Bonds7

About 2,5-dimethyl-1-(thiophen-2-ylmethyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyrrole-3-carboxamide

2,5-dimethyl-1-(thiophen-2-ylmethyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyrrole-3-carboxamide (PubChem CID 55689376) has the molecular formula C20H20F3N3O2S and a molecular weight of 423.46 g/mol. Its IUPAC name is 2,5-dimethyl-1-(thiophen-2-ylmethyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-1-(thiophen-2-ylmethyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyrrole-3-carboxamide
PubChem CID55689376
Molecular FormulaC20H20F3N3O2S
Molecular Weight423.46 g/mol
Exact Mass423.12
IUPAC Name2,5-dimethyl-1-(thiophen-2-ylmethyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccnc(OCC(F)(F)F)c2)c(C)n1Cc1cccs1
InChIInChI=1S/C20H20F3N3O2S/c1-13-8-17(14(2)26(13)11-16-4-3-7-29-16)19(27)25-10-15-5-6-24-18(9-15)28-12-20(21,22)23/h3-9H,10-12H2,1-2H3,(H,25,27)
InChIKeyDKFJMYBDDUKNJF-UHFFFAOYSA-N
XLogP4.48
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(thiophen-2-ylmethyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyrrole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-1-(thiophen-2-ylmethyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyrrole-3-carboxamide (CID 55689376) is 2,5-dimethyl-1-(thiophen-2-ylmethyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyrrole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-1-(thiophen-2-ylmethyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyrrole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-1-(thiophen-2-ylmethyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyrrole-3-carboxamide is Cc1cc(C(=O)NCc2ccnc(OCC(F)(F)F)c2)c(C)n1Cc1cccs1.
What is the InChIKey of 2,5-dimethyl-1-(thiophen-2-ylmethyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyrrole-3-carboxamide?
The InChIKey is DKFJMYBDDUKNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2S/c1-13-8-17(14(2)26(13)11-16-4-3-7-29-16)19(27)25-10-15-5-6-24-18(9-15)28-12-20(21,22)23/h3-9H,10-12H2,1-2H3,(H,25,27).
What are the key properties of 2,5-dimethyl-1-(thiophen-2-ylmethyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyrrole-3-carboxamide?
2,5-dimethyl-1-(thiophen-2-ylmethyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyrrole-3-carboxamide has a molecular weight of 423.46 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(thiophen-2-ylmethyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 55689376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).