4-[2-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethynyl]pyridine;4-ethynylpyridine;3-iodo-2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole

C40H31F6IN4O2 — CID 158777953

IUPAC4-[2-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethynyl]pyridine;4-ethynylpyridine;3-iodo-2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole
SMILESC#Cc1ccncc1.Cc1cc(C#Cc2ccncc2)c(C)n1-c1ccc(OC(F)(F)F)cc1.Cc1cc(I)c(C)n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H15F3N2O.C13H11F3INO.C7H5N/c1-14-13-17(4-3-16-9-11-24-12-10-16)15(2)25(14)18-5-7-19(8-6-18)26-20(21,22)23;1-8-7-12(17)9(2)18(8)10-3-5-11(6-4-10)19-13(14,15)16;1-2-7-3-5-8-6-4-7/h5-13H,1-2H3;3-7H,1-2H3;1,3-6H
InChIKeyIQSBKEMOLMCBGC-UHFFFAOYSA-N
MW840.61 g/mol
LogP10.45
Rot. Bonds4

About 4-[2-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethynyl]pyridine;4-ethynylpyridine;3-iodo-2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole

4-[2-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethynyl]pyridine;4-ethynylpyridine;3-iodo-2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole (PubChem CID 158777953) has the molecular formula C40H31F6IN4O2 and a molecular weight of 840.61 g/mol. Its IUPAC name is 4-[2-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethynyl]pyridine;4-ethynylpyridine;3-iodo-2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole.

Molecular Properties

Compound Name4-[2-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethynyl]pyridine;4-ethynylpyridine;3-iodo-2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole
PubChem CID158777953
Molecular FormulaC40H31F6IN4O2
Molecular Weight840.61 g/mol
Exact Mass840.14
IUPAC Name4-[2-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethynyl]pyridine;4-ethynylpyridine;3-iodo-2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole
SMILESC#Cc1ccncc1.Cc1cc(C#Cc2ccncc2)c(C)n1-c1ccc(OC(F)(F)F)cc1.Cc1cc(I)c(C)n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H15F3N2O.C13H11F3INO.C7H5N/c1-14-13-17(4-3-16-9-11-24-12-10-16)15(2)25(14)18-5-7-19(8-6-18)26-20(21,22)23;1-8-7-12(17)9(2)18(8)10-3-5-11(6-4-10)19-13(14,15)16;1-2-7-3-5-8-6-4-7/h5-13H,1-2H3;3-7H,1-2H3;1,3-6H
InChIKeyIQSBKEMOLMCBGC-UHFFFAOYSA-N
XLogP10.45
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.61
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole-3-carbaldehyde
CID 29039823
1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone
CID 2542687
3-chloro-4-iodo-1-[4-(trifluoromethoxy)phenyl]pyrazole;2-[2-[3-chloro-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynyl]pyridine;2-ethynylpyridine
CID 159610385
2-[2-[5-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]ethynyl]pyrimidine
CID 137371066
1-(4-ethynylphenyl)-2,5-dimethylpyrrole
CID 178022699
2-iodo-1-methyl-4-(trifluoromethoxy)benzene
CID 146710880
2-ethynyl-5-(4-methylpiperazin-1-yl)-1-[4-(trifluoromethoxy)phenyl]benzimidazole
CID 171806486
(R)-pyridin-4-yl-[4-(trifluoromethoxy)phenyl]methanamine
CID 171246372
[2-methyl-4-[3-methyl-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]phenyl] thiocyanate
CID 155260675
2-(benzotriazol-1-yl)-1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethanone
CID 7614686
4-hydroxy-5-methyl-1-[(3-piperidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazol-2-one
CID 91328631
5-methyl-4-nitro-1-[4-(trifluoromethoxy)phenyl]triazole
CID 4680396

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethynyl]pyridine;4-ethynylpyridine;3-iodo-2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole?
The IUPAC name of 4-[2-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethynyl]pyridine;4-ethynylpyridine;3-iodo-2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole (CID 158777953) is 4-[2-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethynyl]pyridine;4-ethynylpyridine;3-iodo-2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole.
What is the SMILES notation for 4-[2-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethynyl]pyridine;4-ethynylpyridine;3-iodo-2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole?
The canonical SMILES for 4-[2-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethynyl]pyridine;4-ethynylpyridine;3-iodo-2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole is C#Cc1ccncc1.Cc1cc(C#Cc2ccncc2)c(C)n1-c1ccc(OC(F)(F)F)cc1.Cc1cc(I)c(C)n1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-[2-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethynyl]pyridine;4-ethynylpyridine;3-iodo-2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole?
The InChIKey is IQSBKEMOLMCBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O.C13H11F3INO.C7H5N/c1-14-13-17(4-3-16-9-11-24-12-10-16)15(2)25(14)18-5-7-19(8-6-18)26-20(21,22)23;1-8-7-12(17)9(2)18(8)10-3-5-11(6-4-10)19-13(14,15)16;1-2-7-3-5-8-6-4-7/h5-13H,1-2H3;3-7H,1-2H3;1,3-6H.
What are the key properties of 4-[2-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethynyl]pyridine;4-ethynylpyridine;3-iodo-2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole?
4-[2-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethynyl]pyridine;4-ethynylpyridine;3-iodo-2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole has a molecular weight of 840.61 g/mol, XLogP of 10.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethynyl]pyridine;4-ethynylpyridine;3-iodo-2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole is sourced from PubChem (CID 158777953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).