ethyl 2,5-dimethyl-1-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-3-carboxylate

C16H18F3N3O2 — CID 2740793

IUPACethyl 2,5-dimethyl-1-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(N(C)c2cc(C(F)(F)F)ccn2)c1C
InChIInChI=1S/C16H18F3N3O2/c1-5-24-15(23)13-8-10(2)22(11(13)3)21(4)14-9-12(6-7-20-14)16(17,18)19/h6-9H,5H2,1-4H3
InChIKeyXBQCSLQPTKBKTQ-UHFFFAOYSA-N
MW341.33 g/mol
LogP3.59
Rot. Bonds4

About ethyl 2,5-dimethyl-1-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-3-carboxylate

ethyl 2,5-dimethyl-1-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-3-carboxylate (PubChem CID 2740793) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-1-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-1-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-3-carboxylate
PubChem CID2740793
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC Nameethyl 2,5-dimethyl-1-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(N(C)c2cc(C(F)(F)F)ccn2)c1C
InChIInChI=1S/C16H18F3N3O2/c1-5-24-15(23)13-8-10(2)22(11(13)3)21(4)14-9-12(6-7-20-14)16(17,18)19/h6-9H,5H2,1-4H3
InChIKeyXBQCSLQPTKBKTQ-UHFFFAOYSA-N
XLogP3.59
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(propan-2-yl)-1-(5-(trifluoromethyl)pyridin-2-yl)-1H-pyrazole-4-carboxylic acid
CID 25312759
2-ethoxyethyl 6-(3-methyl-1H-1,2,4-triazol-1-yl)nicotinate
CID 3821187
allyl 6-(3-methyl-1H-1,2,4-triazol-1-yl)nicotinate
CID 3695103
allyl 6-(1H-1,2,4-triazol-1-yl)nicotinate
CID 3766467
2-ethoxyethyl 6-(1H-1,2,4-triazol-1-yl)nicotinate
CID 5238136
methyl 6-(1H-pyrazol-1-yl)nicotinate
CID 3741563
ethyl 6-(1H-1,2,4-triazol-1-yl)nicotinate
CID 2766805
ethyl 1-(5-((4-fluorobenzyl)carbamoyl)pyridin-2-yl)-5-methyl-1H-pyrazole-4-carboxylate
CID 49665824
Methyl 6-[3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine-3-carboxylate;hydrochloride
CID 139220123
Ethyl 1-(3-chloropyridin-2-yl)-3-(trifluoromethyl)-1h-pyrazole-4-carboxylate
CID 129858195
Ethyl 1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 139235487
US9687479, 21 ethyl 3-[(4-fluorophenyl)methyl]amino-1-(pyridin-2-yl)-1H-pyrazole-4-carboxylate
CID 133081341

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-1-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-1-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-3-carboxylate (CID 2740793) is ethyl 2,5-dimethyl-1-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-1-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-1-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(N(C)c2cc(C(F)(F)F)ccn2)c1C.
What is the InChIKey of ethyl 2,5-dimethyl-1-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-3-carboxylate?
The InChIKey is XBQCSLQPTKBKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c1-5-24-15(23)13-8-10(2)22(11(13)3)21(4)14-9-12(6-7-20-14)16(17,18)19/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 2,5-dimethyl-1-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-1-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-3-carboxylate has a molecular weight of 341.33 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-1-[methyl-[4-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-3-carboxylate is sourced from PubChem (CID 2740793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).