2-[[13-chloro-8-(2,6-difluorophenyl)-5-ethyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane

C23H26ClF2N5OSi — CID 175614540

IUPAC2-[[13-chloro-8-(2,6-difluorophenyl)-5-ethyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane
SMILESCCc1nn(COCC[Si](C)(C)C)c2c1N=C(c1c(F)cccc1F)Nc1cnc(Cl)cc1-2
InChIInChI=1S/C23H26ClF2N5OSi/c1-5-17-21-22(31(30-17)13-32-9-10-33(2,3)4)14-11-19(24)27-12-18(14)28-23(29-21)20-15(25)7-6-8-16(20)26/h6-8,11-12H,5,9-10,13H2,1-4H3,(H,28,29)
InChIKeyARCCCSMQVHPXJT-UHFFFAOYSA-N
MW490.03 g/mol
LogP6.26
Rot. Bonds7

About 2-[[13-chloro-8-(2,6-difluorophenyl)-5-ethyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane

2-[[13-chloro-8-(2,6-difluorophenyl)-5-ethyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane (PubChem CID 175614540) has the molecular formula C23H26ClF2N5OSi and a molecular weight of 490.03 g/mol. Its IUPAC name is 2-[[13-chloro-8-(2,6-difluorophenyl)-5-ethyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[13-chloro-8-(2,6-difluorophenyl)-5-ethyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane
PubChem CID175614540
Molecular FormulaC23H26ClF2N5OSi
Molecular Weight490.03 g/mol
Exact Mass489.16
IUPAC Name2-[[13-chloro-8-(2,6-difluorophenyl)-5-ethyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane
SMILESCCc1nn(COCC[Si](C)(C)C)c2c1N=C(c1c(F)cccc1F)Nc1cnc(Cl)cc1-2
InChIInChI=1S/C23H26ClF2N5OSi/c1-5-17-21-22(31(30-17)13-32-9-10-33(2,3)4)14-11-19(24)27-12-18(14)28-23(29-21)20-15(25)7-6-8-16(20)26/h6-8,11-12H,5,9-10,13H2,1-4H3,(H,28,29)
InChIKeyARCCCSMQVHPXJT-UHFFFAOYSA-N
XLogP6.26
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.03
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-(2-(2,5-difluorophenyl)pyridin-4-yl)-2-((2-(trimethylsilyl)ethoxy)methyl)-2H-pyrazolo[4,3-b]pyridin-7-amine
CID 67469565
N-(2-(2,5-difluorophenyl)pyridin-4-yl)-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-pyrazolo[4,3-b]pyridin-7-amine
CID 67470449
N-[(2-chlorophenyl)methyl]-6-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyridin-3-amine
CID 71105365
(S)-6-Chloro-N-[1-(4-fluorophenyl)ethyl]-4-(1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-pyrazol-4-yl)pyridine-2-amine
CID 86659386
2-chloro-3-(2-fluorophenyl)-5-(1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-pyrazol-4-yl)-1,6-naphthyridine
CID 86659521
4-[3-(2-chlorophenyl)-4-(1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-imidazol-2-yl)-1H-pyrazol-1-yl]-2-fluoro-5-methylpyridine
CID 86688652
6-chloro-N-[1-(4-fluorophenyl)ethyl]-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyridin-2-amine
CID 87234941
2-chloro-N-[4-(2,4-difluorophenyl)-1,3-dimethylpyrazol-5-yl]pyridin-3-amine
CID 88547324
2-Chloro-4-[4-(2,4-difluorophenyl)-1,3-dimethylpyrazol-5-yl]pyridin-3-amine
CID 91395346
N-[(4-chlorophenyl)methyl]-6-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyridin-3-amine
CID 130397910
N-[(4-chlorophenyl)methyl]-6-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]pyridin-3-amine
CID 130397933
(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-1,6-dihydropyrimidin-1-yl]-9-methyl-3-{[2-(trimethylsilyl)ethoxy]methyl}-3,4,7,15-tetraazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 131747035

Frequently Asked Questions

What is the IUPAC name of 2-[[13-chloro-8-(2,6-difluorophenyl)-5-ethyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[13-chloro-8-(2,6-difluorophenyl)-5-ethyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane (CID 175614540) is 2-[[13-chloro-8-(2,6-difluorophenyl)-5-ethyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[13-chloro-8-(2,6-difluorophenyl)-5-ethyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[13-chloro-8-(2,6-difluorophenyl)-5-ethyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane is CCc1nn(COCC[Si](C)(C)C)c2c1N=C(c1c(F)cccc1F)Nc1cnc(Cl)cc1-2.
What is the InChIKey of 2-[[13-chloro-8-(2,6-difluorophenyl)-5-ethyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is ARCCCSMQVHPXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF2N5OSi/c1-5-17-21-22(31(30-17)13-32-9-10-33(2,3)4)14-11-19(24)27-12-18(14)28-23(29-21)20-15(25)7-6-8-16(20)26/h6-8,11-12H,5,9-10,13H2,1-4H3,(H,28,29).
What are the key properties of 2-[[13-chloro-8-(2,6-difluorophenyl)-5-ethyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane?
2-[[13-chloro-8-(2,6-difluorophenyl)-5-ethyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 490.03 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[13-chloro-8-(2,6-difluorophenyl)-5-ethyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 175614540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).