2-[[13-chloro-11-(difluoromethyl)-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane

C23H26ClF4N5OSi — CID 171630228

IUPAC2-[[13-chloro-11-(difluoromethyl)-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane
SMILESCc1nn(COCC[Si](C)(C)C)c2c1NC(c1c(F)cccc1F)Nc1c-2cc(Cl)nc1C(F)F
InChIInChI=1S/C23H26ClF4N5OSi/c1-12-18-21(33(32-12)11-34-8-9-35(2,3)4)13-10-16(24)29-20(22(27)28)19(13)31-23(30-18)17-14(25)6-5-7-15(17)26/h5-7,10,22-23,30-31H,8-9,11H2,1-4H3
InChIKeyIXVMFNADOJIDQC-UHFFFAOYSA-N
MW528.03 g/mol
LogP6.97
Rot. Bonds7

About 2-[[13-chloro-11-(difluoromethyl)-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane

2-[[13-chloro-11-(difluoromethyl)-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane (PubChem CID 171630228) has the molecular formula C23H26ClF4N5OSi and a molecular weight of 528.03 g/mol. Its IUPAC name is 2-[[13-chloro-11-(difluoromethyl)-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[13-chloro-11-(difluoromethyl)-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane
PubChem CID171630228
Molecular FormulaC23H26ClF4N5OSi
Molecular Weight528.03 g/mol
Exact Mass527.15
IUPAC Name2-[[13-chloro-11-(difluoromethyl)-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane
SMILESCc1nn(COCC[Si](C)(C)C)c2c1NC(c1c(F)cccc1F)Nc1c-2cc(Cl)nc1C(F)F
InChIInChI=1S/C23H26ClF4N5OSi/c1-12-18-21(33(32-12)11-34-8-9-35(2,3)4)13-10-16(24)29-20(22(27)28)19(13)31-23(30-18)17-14(25)6-5-7-15(17)26/h5-7,10,22-23,30-31H,8-9,11H2,1-4H3
InChIKeyIXVMFNADOJIDQC-UHFFFAOYSA-N
XLogP6.97
TPSA64.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.03
LogP ≤ 56.97
H-Bond Donors ≤ 52
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

4-[4-amino-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-6-chloro-2-(difluoromethyl)pyridin-3-amine
CID 171630055
2-[[3-bromo-5-(2,6-difluorophenyl)-7-fluoro-4,5-dihydropyrazolo[4,3-c]isoquinolin-2-yl]methoxy]ethyl-trimethylsilane
CID 123493003
2-[[8-(2,6-difluorophenyl)-13-[4-(2-fluoroethyl)-2-methylpiperazin-1-yl]-5,11-dimethyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane
CID 171630096
2-[[4-chloro-3-(difluoromethyl)pyrazolo[4,3-c]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 167528226
4-[5-cyclopropyl-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-fluorophenol
CID 153483547
2-[[3-(2-chloro-6-fluorophenyl)pyrrol-1-yl]methoxy]ethyl-trimethylsilane
CID 175454411
2-[[5-[2-(difluoromethoxy)-6-fluorophenyl]indol-1-yl]methoxy]ethyl-trimethylsilane
CID 175349192
2-[[5-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 150079028
2-[(4-chloro-3-methylpyrazol-1-yl)methoxy]ethyl-trimethylsilane
CID 156901511
7-bromo-5-chloro-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-3-amine
CID 169206863
2-amino-3,3-dicyclopropyl-N-[4-(difluoromethyl)-5-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-pyridinyl]prop-2-enamide
CID 169015688
2-[[3-bromo-5-(7-fluoro-1-benzothiophen-3-yl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
CID 123828522

Frequently Asked Questions

What is the IUPAC name of 2-[[13-chloro-11-(difluoromethyl)-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[13-chloro-11-(difluoromethyl)-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane (CID 171630228) is 2-[[13-chloro-11-(difluoromethyl)-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[13-chloro-11-(difluoromethyl)-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[13-chloro-11-(difluoromethyl)-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane is Cc1nn(COCC[Si](C)(C)C)c2c1NC(c1c(F)cccc1F)Nc1c-2cc(Cl)nc1C(F)F.
What is the InChIKey of 2-[[13-chloro-11-(difluoromethyl)-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is IXVMFNADOJIDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF4N5OSi/c1-12-18-21(33(32-12)11-34-8-9-35(2,3)4)13-10-16(24)29-20(22(27)28)19(13)31-23(30-18)17-14(25)6-5-7-15(17)26/h5-7,10,22-23,30-31H,8-9,11H2,1-4H3.
What are the key properties of 2-[[13-chloro-11-(difluoromethyl)-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane?
2-[[13-chloro-11-(difluoromethyl)-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 528.03 g/mol, XLogP of 6.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[13-chloro-11-(difluoromethyl)-8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-3-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 171630228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).