6-[6-chloro-13-[1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C28H33ClF3N7O2Si — CID 174189560

IUPAC6-[6-chloro-13-[1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc(N)nc(-c2cc3c4c(c2Cl)NCN=C4N(C(C)c2cncn2COCC[Si](C)(C)C)C=CO3)c1C(F)(F)F
InChIInChI=1S/C28H33ClF3N7O2Si/c1-16-10-21(33)37-25(23(16)28(30,31)32)18-11-20-22-26(24(18)29)35-13-36-27(22)39(6-7-41-20)17(2)19-12-34-14-38(19)15-40-8-9-42(3,4)5/h6-7,10-12,14,17,35H,8-9,13,15H2,1-5H3,(H2,33,37)
InChIKeyJQSZGCQLHUGACN-UHFFFAOYSA-N
MW620.15 g/mol
LogP6.88
Rot. Bonds8

About 6-[6-chloro-13-[1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

6-[6-chloro-13-[1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 174189560) has the molecular formula C28H33ClF3N7O2Si and a molecular weight of 620.15 g/mol. Its IUPAC name is 6-[6-chloro-13-[1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-[6-chloro-13-[1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID174189560
Molecular FormulaC28H33ClF3N7O2Si
Molecular Weight620.15 g/mol
Exact Mass619.21
IUPAC Name6-[6-chloro-13-[1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCc1cc(N)nc(-c2cc3c4c(c2Cl)NCN=C4N(C(C)c2cncn2COCC[Si](C)(C)C)C=CO3)c1C(F)(F)F
InChIInChI=1S/C28H33ClF3N7O2Si/c1-16-10-21(33)37-25(23(16)28(30,31)32)18-11-20-22-26(24(18)29)35-13-36-27(22)39(6-7-41-20)17(2)19-12-34-14-38(19)15-40-8-9-42(3,4)5/h6-7,10-12,14,17,35H,8-9,13,15H2,1-5H3,(H2,33,37)
InChIKeyJQSZGCQLHUGACN-UHFFFAOYSA-N
XLogP6.88
TPSA102.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.15
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[6-chloro-13-[1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine with MolForge

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Related Compounds

2-N-[2-chloro-5-methoxy-4-(3-methylimidazol-4-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 71577216
6-[2-chloro-5-methoxy-4-(1-methylimidazol-2-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 89620963
6-[2-chloro-5-methoxy-4-(3-methylimidazol-4-yl)phenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 89621103
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
6-[13-[(2-Amino-5-fluoro-3-pyridinyl)methyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 174189547
2-[7-[6-Amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]propan-1-ol
CID 174189557
6-[13-[1-(5-amino-3-pyridinyl)ethyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 174189559
3-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-5-N-methylpyridine-2,5-diamine
CID 174189561
6-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-chloro-8-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 174189567
5-[1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6,11-dichloro-8-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-13-yl]ethyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
CID 174189570
6-[6-Chloro-13-[[5-(methylamino)-3-pyridinyl]methyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 174189572
6-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 174189581

Frequently Asked Questions

What is the IUPAC name of 6-[6-chloro-13-[1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 6-[6-chloro-13-[1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 174189560) is 6-[6-chloro-13-[1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 6-[6-chloro-13-[1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 6-[6-chloro-13-[1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is Cc1cc(N)nc(-c2cc3c4c(c2Cl)NCN=C4N(C(C)c2cncn2COCC[Si](C)(C)C)C=CO3)c1C(F)(F)F.
What is the InChIKey of 6-[6-chloro-13-[1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is JQSZGCQLHUGACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClF3N7O2Si/c1-16-10-21(33)37-25(23(16)28(30,31)32)18-11-20-22-26(24(18)29)35-13-36-27(22)39(6-7-41-20)17(2)19-12-34-14-38(19)15-40-8-9-42(3,4)5/h6-7,10-12,14,17,35H,8-9,13,15H2,1-5H3,(H2,33,37).
What are the key properties of 6-[6-chloro-13-[1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
6-[6-chloro-13-[1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 620.15 g/mol, XLogP of 6.88, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-chloro-13-[1-[3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]ethyl]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,5,7,9(14),11-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 174189560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).