2-[[4-chloro-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;1-[(4-fluorophenyl)methyl]piperazine;2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-7-oxido-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-7-ium-1-yl]methoxy]ethyl-trimethylsilane;2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane

C75H97ClF12N12O4Si3 — CID 157448300

IUPAC2-[[4-chloro-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;1-[(4-fluorophenyl)methyl]piperazine;2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-7-oxido-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-7-ium-1-yl]methoxy]ethyl-trimethylsilane;2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1cc(C(F)(F)F)c2c(Cl)ccnc21.C[Si](C)(C)CCOCn1cc(C(F)(F)F)c2c(N3CCN(Cc4ccc(F)cc4)CC3)cc[n+]([O-])c21.C[Si](C)(C)CCOCn1cc(C(F)(F)F)c2c(N3CCN(Cc4ccc(F)cc4)CC3)ccnc21.Fc1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C25H32F4N4O2Si.C25H32F4N4OSi.C14H18ClF3N2OSi.C11H15FN2/c1-36(2,3)15-14-35-18-32-17-21(25(27,28)29)23-22(8-9-33(34)24(23)32)31-12-10-30(11-13-31)16-19-4-6-20(26)7-5-19;1-35(2,3)15-14-34-18-33-17-21(25(27,28)29)23-22(8-9-30-24(23)33)32-12-10-31(11-13-32)16-19-4-6-20(26)7-5-19;1-22(2,3)7-6-21-9-20-8-10(14(16,17)18)12-11(15)4-5-19-13(12)20;12-11-3-1-10(2-4-11)9-14-7-5-13-6-8-14/h4-9,17H,10-16,18H2,1-3H3;4-9,17H,10-16,18H2,1-3H3;4-5,8H,6-7,9H2,1-3H3;1-4,13H,5-9H2
InChIKeyBSMKEVBDHROWFZ-UHFFFAOYSA-N
MW1578.37 g/mol
LogP17.15
Rot. Bonds23

About 2-[[4-chloro-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;1-[(4-fluorophenyl)methyl]piperazine;2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-7-oxido-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-7-ium-1-yl]methoxy]ethyl-trimethylsilane;2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane

2-[[4-chloro-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;1-[(4-fluorophenyl)methyl]piperazine;2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-7-oxido-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-7-ium-1-yl]methoxy]ethyl-trimethylsilane;2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 157448300) has the molecular formula C75H97ClF12N12O4Si3 and a molecular weight of 1578.37 g/mol. Its IUPAC name is 2-[[4-chloro-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;1-[(4-fluorophenyl)methyl]piperazine;2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-7-oxido-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-7-ium-1-yl]methoxy]ethyl-trimethylsilane;2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[4-chloro-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;1-[(4-fluorophenyl)methyl]piperazine;2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-7-oxido-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-7-ium-1-yl]methoxy]ethyl-trimethylsilane;2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID157448300
Molecular FormulaC75H97ClF12N12O4Si3
Molecular Weight1578.37 g/mol
Exact Mass1576.66
IUPAC Name2-[[4-chloro-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;1-[(4-fluorophenyl)methyl]piperazine;2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-7-oxido-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-7-ium-1-yl]methoxy]ethyl-trimethylsilane;2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1cc(C(F)(F)F)c2c(Cl)ccnc21.C[Si](C)(C)CCOCn1cc(C(F)(F)F)c2c(N3CCN(Cc4ccc(F)cc4)CC3)cc[n+]([O-])c21.C[Si](C)(C)CCOCn1cc(C(F)(F)F)c2c(N3CCN(Cc4ccc(F)cc4)CC3)ccnc21.Fc1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C25H32F4N4O2Si.C25H32F4N4OSi.C14H18ClF3N2OSi.C11H15FN2/c1-36(2,3)15-14-35-18-32-17-21(25(27,28)29)23-22(8-9-33(34)24(23)32)31-12-10-30(11-13-31)16-19-4-6-20(26)7-5-19;1-35(2,3)15-14-34-18-33-17-21(25(27,28)29)23-22(8-9-30-24(23)33)32-12-10-31(11-13-32)16-19-4-6-20(26)7-5-19;1-22(2,3)7-6-21-9-20-8-10(14(16,17)18)12-11(15)4-5-19-13(12)20;12-11-3-1-10(2-4-11)9-14-7-5-13-6-8-14/h4-9,17H,10-16,18H2,1-3H3;4-9,17H,10-16,18H2,1-3H3;4-5,8H,6-7,9H2,1-3H3;1-4,13H,5-9H2
InChIKeyBSMKEVBDHROWFZ-UHFFFAOYSA-N
XLogP17.15
TPSA123.43 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001578.37
LogP ≤ 517.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[[2-chloro-4-[difluoro-(3-nitrophenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-[difluoro-(3-nitrophenyl)methyl]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;3-fluoro-4-(4-methylpiperazin-1-yl)aniline
CID 157518036
acetamide;N-(2-chloro-3-fluoro-4-pyridinyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine;N-[3-fluoro-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide;N-[3-fluoro-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide
CID 157716990
2-[[2-chloro-4-[difluoro-(3-nitrophenyl)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;4-[difluoro-(3-nitrophenyl)methyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine;6-(4-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-yl)pyridin-3-amine;hydrochloride
CID 158619797
3-(6-chloro-4-nitro-2-pyridinyl)-6-fluoro-2-methylimidazo[1,2-a]pyridine;2,6-dichloro-4-nitropyridine;6-fluoro-2,3-dimethylimidazo[1,2-a]pyridine;6-(6-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)-4-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine;4-methylaniline
CID 158781042
2-[[4-Chloro-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;[4-(4-methylpiperazin-1-yl)phenyl]boronic acid;trimethyl-[2-[[4-[4-(4-methylpiperazin-1-yl)phenyl]-7-oxido-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-7-ium-1-yl]methoxy]ethyl]silane;trimethyl-[2-[[4-[4-(4-methylpiperazin-1-yl)phenyl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
CID 160054595
6-chloro-N-methyl-3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine;2-[(4,6-dichloro-3-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;2-[[4,6-dichloro-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 163425151
2-[[6-chloro-4-cyclopropyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;4-chloro-1H-pyrrolo[2,3-b]pyridine;2-[(4-chloropyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;2-[(4-cyclopropyl-3-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;2-[[4-cyclopropyl-7-oxido-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-7-ium-1-yl]methoxy]ethyl-trimethylsilane;2-[(4-cyclopropylpyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;2-[[4-cyclopropyl-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 164106485
CID 165038859
CID 165038859
(3aS,7aS)-2-benzyl-3a-methyl-3,4,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2-[[4-[(3aR,7aS)-2-benzyl-3a-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane;2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane
CID 157931498
tert-butyl-[2-[4-(6-chloro-3-pyridinyl)piperazin-1-yl]ethoxy]-dimethylsilane;N-[5-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]-2-pyridinyl]-8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 158166340
1-[4-(4-amino-2,6,7-trimethylpyrrolo[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-4-(2,4-difluorophenyl)-3-methylimidazolidin-2-one;4-chloro-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine;(4-chloro-2,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)methanol;2-[(4-chloro-2,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;4-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine;2-[(4-chloro-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;4-chloro-2,6,7-trimethylpyrrolo[2,3-d]pyrimidine
CID 158480168
4-[4-Chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]pyridin-2-amine;(4-fluorophenyl)boronic acid;4-[4-(4-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]pyridin-2-amine
CID 159149887

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;1-[(4-fluorophenyl)methyl]piperazine;2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-7-oxido-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-7-ium-1-yl]methoxy]ethyl-trimethylsilane;2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[4-chloro-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;1-[(4-fluorophenyl)methyl]piperazine;2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-7-oxido-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-7-ium-1-yl]methoxy]ethyl-trimethylsilane;2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (CID 157448300) is 2-[[4-chloro-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;1-[(4-fluorophenyl)methyl]piperazine;2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-7-oxido-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-7-ium-1-yl]methoxy]ethyl-trimethylsilane;2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[4-chloro-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;1-[(4-fluorophenyl)methyl]piperazine;2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-7-oxido-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-7-ium-1-yl]methoxy]ethyl-trimethylsilane;2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[4-chloro-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;1-[(4-fluorophenyl)methyl]piperazine;2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-7-oxido-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-7-ium-1-yl]methoxy]ethyl-trimethylsilane;2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1cc(C(F)(F)F)c2c(Cl)ccnc21.C[Si](C)(C)CCOCn1cc(C(F)(F)F)c2c(N3CCN(Cc4ccc(F)cc4)CC3)cc[n+]([O-])c21.C[Si](C)(C)CCOCn1cc(C(F)(F)F)c2c(N3CCN(Cc4ccc(F)cc4)CC3)ccnc21.Fc1ccc(CN2CCNCC2)cc1.
What is the InChIKey of 2-[[4-chloro-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;1-[(4-fluorophenyl)methyl]piperazine;2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-7-oxido-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-7-ium-1-yl]methoxy]ethyl-trimethylsilane;2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is BSMKEVBDHROWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F4N4O2Si.C25H32F4N4OSi.C14H18ClF3N2OSi.C11H15FN2/c1-36(2,3)15-14-35-18-32-17-21(25(27,28)29)23-22(8-9-33(34)24(23)32)31-12-10-30(11-13-31)16-19-4-6-20(26)7-5-19;1-35(2,3)15-14-34-18-33-17-21(25(27,28)29)23-22(8-9-30-24(23)33)32-12-10-31(11-13-32)16-19-4-6-20(26)7-5-19;1-22(2,3)7-6-21-9-20-8-10(14(16,17)18)12-11(15)4-5-19-13(12)20;12-11-3-1-10(2-4-11)9-14-7-5-13-6-8-14/h4-9,17H,10-16,18H2,1-3H3;4-9,17H,10-16,18H2,1-3H3;4-5,8H,6-7,9H2,1-3H3;1-4,13H,5-9H2.
What are the key properties of 2-[[4-chloro-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;1-[(4-fluorophenyl)methyl]piperazine;2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-7-oxido-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-7-ium-1-yl]methoxy]ethyl-trimethylsilane;2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?
2-[[4-chloro-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;1-[(4-fluorophenyl)methyl]piperazine;2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-7-oxido-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-7-ium-1-yl]methoxy]ethyl-trimethylsilane;2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 1578.37 g/mol, XLogP of 17.15, 23 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;1-[(4-fluorophenyl)methyl]piperazine;2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-7-oxido-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-7-ium-1-yl]methoxy]ethyl-trimethylsilane;2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 157448300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).