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

C24H28FN3O4 — CID 70891692

IUPACethyl 5-[[5-ethoxycarbonyl-4-(fluoromethyl)-3-methyl-1H-pyrrol-2-yl]-pyridin-2-ylmethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C(c2ccccn2)c2[nH]c(C(=O)OCC)c(CF)c2C)c(C)c1C
InChIInChI=1S/C24H28FN3O4/c1-6-31-23(29)21-14(4)13(3)19(27-21)18(17-10-8-9-11-26-17)20-15(5)16(12-25)22(28-20)24(30)32-7-2/h8-11,18,27-28H,6-7,12H2,1-5H3
InChIKeyNRGVKIYGKOFQCY-UHFFFAOYSA-N
MW441.50 g/mol
LogP4.67
Rot. Bonds8

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

ethyl 5-[[5-ethoxycarbonyl-4-(fluoromethyl)-3-methyl-1H-pyrrol-2-yl]-pyridin-2-ylmethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 70891692) has the molecular formula C24H28FN3O4 and a molecular weight of 441.50 g/mol. Its IUPAC name is ethyl 5-[[5-ethoxycarbonyl-4-(fluoromethyl)-3-methyl-1H-pyrrol-2-yl]-pyridin-2-ylmethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[5-ethoxycarbonyl-4-(fluoromethyl)-3-methyl-1H-pyrrol-2-yl]-pyridin-2-ylmethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID70891692
Molecular FormulaC24H28FN3O4
Molecular Weight441.50 g/mol
Exact Mass441.21
IUPAC Nameethyl 5-[[5-ethoxycarbonyl-4-(fluoromethyl)-3-methyl-1H-pyrrol-2-yl]-pyridin-2-ylmethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C(c2ccccn2)c2[nH]c(C(=O)OCC)c(CF)c2C)c(C)c1C
InChIInChI=1S/C24H28FN3O4/c1-6-31-23(29)21-14(4)13(3)19(27-21)18(17-10-8-9-11-26-17)20-15(5)16(12-25)22(28-20)24(30)32-7-2/h8-11,18,27-28H,6-7,12H2,1-5H3
InChIKeyNRGVKIYGKOFQCY-UHFFFAOYSA-N
XLogP4.67
TPSA97.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 54.67
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-4-(fluoromethyl)-3-methyl-1H-pyrrol-2-yl]-pyridin-2-ylmethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-[[5-ethoxycarbonyl-4-(fluoromethyl)-3-methyl-1H-pyrrol-2-yl]-pyridin-2-ylmethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate (CID 70891692) is ethyl 5-[[5-ethoxycarbonyl-4-(fluoromethyl)-3-methyl-1H-pyrrol-2-yl]-pyridin-2-ylmethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-[[5-ethoxycarbonyl-4-(fluoromethyl)-3-methyl-1H-pyrrol-2-yl]-pyridin-2-ylmethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-[[5-ethoxycarbonyl-4-(fluoromethyl)-3-methyl-1H-pyrrol-2-yl]-pyridin-2-ylmethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C(c2ccccn2)c2[nH]c(C(=O)OCC)c(CF)c2C)c(C)c1C.
What is the InChIKey of ethyl 5-[[5-ethoxycarbonyl-4-(fluoromethyl)-3-methyl-1H-pyrrol-2-yl]-pyridin-2-ylmethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is NRGVKIYGKOFQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O4/c1-6-31-23(29)21-14(4)13(3)19(27-21)18(17-10-8-9-11-26-17)20-15(5)16(12-25)22(28-20)24(30)32-7-2/h8-11,18,27-28H,6-7,12H2,1-5H3.
What are the key properties of ethyl 5-[[5-ethoxycarbonyl-4-(fluoromethyl)-3-methyl-1H-pyrrol-2-yl]-pyridin-2-ylmethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 5-[[5-ethoxycarbonyl-4-(fluoromethyl)-3-methyl-1H-pyrrol-2-yl]-pyridin-2-ylmethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 441.50 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[5-ethoxycarbonyl-4-(fluoromethyl)-3-methyl-1H-pyrrol-2-yl]-pyridin-2-ylmethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 70891692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).