ethyl 5-[[5-ethoxycarbonyl-3-methyl-4-(trifluoromethyl)-1H-pyrrol-2-yl]-pyridin-2-ylmethyl]-4-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate

C24H23F6N3O4 — CID 15815376

IUPACethyl 5-[[5-ethoxycarbonyl-3-methyl-4-(trifluoromethyl)-1H-pyrrol-2-yl]-pyridin-2-ylmethyl]-4-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C(c2ccccn2)c2[nH]c(C(=O)OCC)c(C(F)(F)F)c2C)c(C)c1C(F)(F)F
InChIInChI=1S/C24H23F6N3O4/c1-5-36-21(34)19-15(23(25,26)27)11(3)17(32-19)14(13-9-7-8-10-31-13)18-12(4)16(24(28,29)30)20(33-18)22(35)37-6-2/h7-10,14,32-33H,5-6H2,1-4H3
InChIKeyRARAOBKUFVOWTF-UHFFFAOYSA-N
MW531.45 g/mol
LogP5.93
Rot. Bonds7

About ethyl 5-[[5-ethoxycarbonyl-3-methyl-4-(trifluoromethyl)-1H-pyrrol-2-yl]-pyridin-2-ylmethyl]-4-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate

ethyl 5-[[5-ethoxycarbonyl-3-methyl-4-(trifluoromethyl)-1H-pyrrol-2-yl]-pyridin-2-ylmethyl]-4-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate (PubChem CID 15815376) has the molecular formula C24H23F6N3O4 and a molecular weight of 531.45 g/mol. Its IUPAC name is ethyl 5-[[5-ethoxycarbonyl-3-methyl-4-(trifluoromethyl)-1H-pyrrol-2-yl]-pyridin-2-ylmethyl]-4-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[5-ethoxycarbonyl-3-methyl-4-(trifluoromethyl)-1H-pyrrol-2-yl]-pyridin-2-ylmethyl]-4-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
PubChem CID15815376
Molecular FormulaC24H23F6N3O4
Molecular Weight531.45 g/mol
Exact Mass531.16
IUPAC Nameethyl 5-[[5-ethoxycarbonyl-3-methyl-4-(trifluoromethyl)-1H-pyrrol-2-yl]-pyridin-2-ylmethyl]-4-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C(c2ccccn2)c2[nH]c(C(=O)OCC)c(C(F)(F)F)c2C)c(C)c1C(F)(F)F
InChIInChI=1S/C24H23F6N3O4/c1-5-36-21(34)19-15(23(25,26)27)11(3)17(32-19)14(13-9-7-8-10-31-13)18-12(4)16(24(28,29)30)20(33-18)22(35)37-6-2/h7-10,14,32-33H,5-6H2,1-4H3
InChIKeyRARAOBKUFVOWTF-UHFFFAOYSA-N
XLogP5.93
TPSA97.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.45
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[5-ethoxycarbonyl-3-methyl-4-(trifluoromethyl)-1H-pyrrol-2-yl]-pyridin-2-ylmethyl]-4-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-[[5-ethoxycarbonyl-3-methyl-4-(trifluoromethyl)-1H-pyrrol-2-yl]-pyridin-2-ylmethyl]-4-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate (CID 15815376) is ethyl 5-[[5-ethoxycarbonyl-3-methyl-4-(trifluoromethyl)-1H-pyrrol-2-yl]-pyridin-2-ylmethyl]-4-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-[[5-ethoxycarbonyl-3-methyl-4-(trifluoromethyl)-1H-pyrrol-2-yl]-pyridin-2-ylmethyl]-4-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-[[5-ethoxycarbonyl-3-methyl-4-(trifluoromethyl)-1H-pyrrol-2-yl]-pyridin-2-ylmethyl]-4-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C(c2ccccn2)c2[nH]c(C(=O)OCC)c(C(F)(F)F)c2C)c(C)c1C(F)(F)F.
What is the InChIKey of ethyl 5-[[5-ethoxycarbonyl-3-methyl-4-(trifluoromethyl)-1H-pyrrol-2-yl]-pyridin-2-ylmethyl]-4-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
The InChIKey is RARAOBKUFVOWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6N3O4/c1-5-36-21(34)19-15(23(25,26)27)11(3)17(32-19)14(13-9-7-8-10-31-13)18-12(4)16(24(28,29)30)20(33-18)22(35)37-6-2/h7-10,14,32-33H,5-6H2,1-4H3.
What are the key properties of ethyl 5-[[5-ethoxycarbonyl-3-methyl-4-(trifluoromethyl)-1H-pyrrol-2-yl]-pyridin-2-ylmethyl]-4-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
ethyl 5-[[5-ethoxycarbonyl-3-methyl-4-(trifluoromethyl)-1H-pyrrol-2-yl]-pyridin-2-ylmethyl]-4-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate has a molecular weight of 531.45 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[5-ethoxycarbonyl-3-methyl-4-(trifluoromethyl)-1H-pyrrol-2-yl]-pyridin-2-ylmethyl]-4-methyl-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 15815376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).