ethyl 3,5-dimethyl-4-[2-[pyridin-3-ylmethyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]-1H-pyrrole-2-carboxylate

C25H24F3N3O4 — CID 42673800

IUPACethyl 3,5-dimethyl-4-[2-[pyridin-3-ylmethyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN(Cc2cccnc2)C(=O)c2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C25H24F3N3O4/c1-4-35-24(34)22-15(2)21(16(3)30-22)20(32)14-31(13-17-6-5-11-29-12-17)23(33)18-7-9-19(10-8-18)25(26,27)28/h5-12,30H,4,13-14H2,1-3H3
InChIKeyWXRBSWABLPBPGC-UHFFFAOYSA-N
MW487.48 g/mol
LogP4.75
Rot. Bonds8

About ethyl 3,5-dimethyl-4-[2-[pyridin-3-ylmethyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[2-[pyridin-3-ylmethyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]-1H-pyrrole-2-carboxylate (PubChem CID 42673800) has the molecular formula C25H24F3N3O4 and a molecular weight of 487.48 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[2-[pyridin-3-ylmethyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[2-[pyridin-3-ylmethyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]-1H-pyrrole-2-carboxylate
PubChem CID42673800
Molecular FormulaC25H24F3N3O4
Molecular Weight487.48 g/mol
Exact Mass487.17
IUPAC Nameethyl 3,5-dimethyl-4-[2-[pyridin-3-ylmethyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN(Cc2cccnc2)C(=O)c2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C25H24F3N3O4/c1-4-35-24(34)22-15(2)21(16(3)30-22)20(32)14-31(13-17-6-5-11-29-12-17)23(33)18-7-9-19(10-8-18)25(26,27)28/h5-12,30H,4,13-14H2,1-3H3
InChIKeyWXRBSWABLPBPGC-UHFFFAOYSA-N
XLogP4.75
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-[cyclopropanecarbonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42673809
ethyl 4-[2-[tert-butylcarbamoyl(pyridin-4-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42672280
ethyl 4-[2-[benzoyl(furan-2-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42671101
ethyl 4-[2-[furan-2-carbonyl(furan-2-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42821194
methyl 3,5-dimethyl-4-[2-[propanoyl(pyridin-4-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42672823
ethyl 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 46130568
ethyl 4-[benzyl(ethyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3516221
ethyl 4-[2-[furan-2-carbonyl(propyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42670603
methyl 4-[2-[benzenesulfonyl(pyridin-3-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42673816
methyl 4-[2-[benzoyl(ethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42672863
methyl 4-[2-[ethyl-(4-methylbenzoyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42672864
ethyl 3,5-dimethyl-4-(3-phenylpropanoyl)-1H-pyrrole-2-carboxylate
CID 590700

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[2-[pyridin-3-ylmethyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[2-[pyridin-3-ylmethyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]-1H-pyrrole-2-carboxylate (CID 42673800) is ethyl 3,5-dimethyl-4-[2-[pyridin-3-ylmethyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[2-[pyridin-3-ylmethyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[2-[pyridin-3-ylmethyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)CN(Cc2cccnc2)C(=O)c2ccc(C(F)(F)F)cc2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[2-[pyridin-3-ylmethyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]-1H-pyrrole-2-carboxylate?
The InChIKey is WXRBSWABLPBPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O4/c1-4-35-24(34)22-15(2)21(16(3)30-22)20(32)14-31(13-17-6-5-11-29-12-17)23(33)18-7-9-19(10-8-18)25(26,27)28/h5-12,30H,4,13-14H2,1-3H3.
What are the key properties of ethyl 3,5-dimethyl-4-[2-[pyridin-3-ylmethyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[2-[pyridin-3-ylmethyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]-1H-pyrrole-2-carboxylate has a molecular weight of 487.48 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[2-[pyridin-3-ylmethyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 42673800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).