6-[8-chloro-13-[1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C28H33ClF3N7O2Si — CID 170649710

IUPAC6-[8-chloro-13-[1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc(N)nc(-c2cc3ncnc4c3c(c2Cl)OCCN4C(C)c2cncn2COCC[Si](C)(C)C)c1C(F)(F)F
InChIInChI=1S/C28H33ClF3N7O2Si/c1-16-10-21(33)37-25(23(16)28(30,31)32)18-11-19-22-26(24(18)29)41-7-6-39(27(22)36-13-35-19)17(2)20-12-34-14-38(20)15-40-8-9-42(3,4)5/h10-14,17H,6-9,15H2,1-5H3,(H2,33,37)
InChIKeyCMZMCVFJKXFNMX-UHFFFAOYSA-N
MW620.15 g/mol
LogP6.72
Rot. Bonds8

About 6-[8-chloro-13-[1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

6-[8-chloro-13-[1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 170649710) has the molecular formula C28H33ClF3N7O2Si and a molecular weight of 620.15 g/mol. Its IUPAC name is 6-[8-chloro-13-[1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-[8-chloro-13-[1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID170649710
Molecular FormulaC28H33ClF3N7O2Si
Molecular Weight620.15 g/mol
Exact Mass619.21
IUPAC Name6-[8-chloro-13-[1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc(N)nc(-c2cc3ncnc4c3c(c2Cl)OCCN4C(C)c2cncn2COCC[Si](C)(C)C)c1C(F)(F)F
InChIInChI=1S/C28H33ClF3N7O2Si/c1-16-10-21(33)37-25(23(16)28(30,31)32)18-11-19-22-26(24(18)29)41-7-6-39(27(22)36-13-35-19)17(2)20-12-34-14-38(20)15-40-8-9-42(3,4)5/h10-14,17H,6-9,15H2,1-5H3,(H2,33,37)
InChIKeyCMZMCVFJKXFNMX-UHFFFAOYSA-N
XLogP6.72
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.15
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[8-chloro-13-[1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 6-[8-chloro-13-[1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 170649710) is 6-[8-chloro-13-[1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 6-[8-chloro-13-[1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 6-[8-chloro-13-[1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is Cc1cc(N)nc(-c2cc3ncnc4c3c(c2Cl)OCCN4C(C)c2cncn2COCC[Si](C)(C)C)c1C(F)(F)F.
What is the InChIKey of 6-[8-chloro-13-[1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is CMZMCVFJKXFNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClF3N7O2Si/c1-16-10-21(33)37-25(23(16)28(30,31)32)18-11-19-22-26(24(18)29)41-7-6-39(27(22)36-13-35-19)17(2)20-12-34-14-38(20)15-40-8-9-42(3,4)5/h10-14,17H,6-9,15H2,1-5H3,(H2,33,37).
What are the key properties of 6-[8-chloro-13-[1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
6-[8-chloro-13-[1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 620.15 g/mol, XLogP of 6.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-chloro-13-[1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 170649710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).