7-chloro-1-methyl-N-[1-(oxan-4-yl)-5-(trifluoromethyl)pyrazol-3-yl]-6-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]oxyimidazo[4,5-b]pyridin-2-amine

C28H33ClF3N9O3Si — CID 174018800

IUPAC7-chloro-1-methyl-N-[1-(oxan-4-yl)-5-(trifluoromethyl)pyrazol-3-yl]-6-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]oxyimidazo[4,5-b]pyridin-2-amine
SMILESCn1c(Nc2cc(C(F)(F)F)n(C3CCOCC3)n2)nc2ncc(Oc3cnc4c(cnn4COCC[Si](C)(C)C)c3)c(Cl)c21
InChIInChI=1S/C28H33ClF3N9O3Si/c1-39-24-23(29)20(44-19-11-17-13-35-40(26(17)34-14-19)16-43-9-10-45(2,3)4)15-33-25(24)37-27(39)36-22-12-21(28(30,31)32)41(38-22)18-5-7-42-8-6-18/h11-15,18H,5-10,16H2,1-4H3,(H,33,36,37,38)
InChIKeyLYVQTGQNALXKKU-UHFFFAOYSA-N
MW664.17 g/mol
LogP6.78
Rot. Bonds10

About 7-chloro-1-methyl-N-[1-(oxan-4-yl)-5-(trifluoromethyl)pyrazol-3-yl]-6-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]oxyimidazo[4,5-b]pyridin-2-amine

7-chloro-1-methyl-N-[1-(oxan-4-yl)-5-(trifluoromethyl)pyrazol-3-yl]-6-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]oxyimidazo[4,5-b]pyridin-2-amine (PubChem CID 174018800) has the molecular formula C28H33ClF3N9O3Si and a molecular weight of 664.17 g/mol. Its IUPAC name is 7-chloro-1-methyl-N-[1-(oxan-4-yl)-5-(trifluoromethyl)pyrazol-3-yl]-6-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]oxyimidazo[4,5-b]pyridin-2-amine.

Molecular Properties

Compound Name7-chloro-1-methyl-N-[1-(oxan-4-yl)-5-(trifluoromethyl)pyrazol-3-yl]-6-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]oxyimidazo[4,5-b]pyridin-2-amine
PubChem CID174018800
Molecular FormulaC28H33ClF3N9O3Si
Molecular Weight664.17 g/mol
Exact Mass663.21
IUPAC Name7-chloro-1-methyl-N-[1-(oxan-4-yl)-5-(trifluoromethyl)pyrazol-3-yl]-6-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]oxyimidazo[4,5-b]pyridin-2-amine
SMILESCn1c(Nc2cc(C(F)(F)F)n(C3CCOCC3)n2)nc2ncc(Oc3cnc4c(cnn4COCC[Si](C)(C)C)c3)c(Cl)c21
InChIInChI=1S/C28H33ClF3N9O3Si/c1-39-24-23(29)20(44-19-11-17-13-35-40(26(17)34-14-19)16-43-9-10-45(2,3)4)15-33-25(24)37-27(39)36-22-12-21(28(30,31)32)41(38-22)18-5-7-42-8-6-18/h11-15,18H,5-10,16H2,1-4H3,(H,33,36,37,38)
InChIKeyLYVQTGQNALXKKU-UHFFFAOYSA-N
XLogP6.78
TPSA118.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.17
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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 7-chloro-1-methyl-N-[1-(oxan-4-yl)-5-(trifluoromethyl)pyrazol-3-yl]-6-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]oxyimidazo[4,5-b]pyridin-2-amine?
The IUPAC name of 7-chloro-1-methyl-N-[1-(oxan-4-yl)-5-(trifluoromethyl)pyrazol-3-yl]-6-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]oxyimidazo[4,5-b]pyridin-2-amine (CID 174018800) is 7-chloro-1-methyl-N-[1-(oxan-4-yl)-5-(trifluoromethyl)pyrazol-3-yl]-6-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]oxyimidazo[4,5-b]pyridin-2-amine.
What is the SMILES notation for 7-chloro-1-methyl-N-[1-(oxan-4-yl)-5-(trifluoromethyl)pyrazol-3-yl]-6-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]oxyimidazo[4,5-b]pyridin-2-amine?
The canonical SMILES for 7-chloro-1-methyl-N-[1-(oxan-4-yl)-5-(trifluoromethyl)pyrazol-3-yl]-6-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]oxyimidazo[4,5-b]pyridin-2-amine is Cn1c(Nc2cc(C(F)(F)F)n(C3CCOCC3)n2)nc2ncc(Oc3cnc4c(cnn4COCC[Si](C)(C)C)c3)c(Cl)c21.
What is the InChIKey of 7-chloro-1-methyl-N-[1-(oxan-4-yl)-5-(trifluoromethyl)pyrazol-3-yl]-6-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]oxyimidazo[4,5-b]pyridin-2-amine?
The InChIKey is LYVQTGQNALXKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClF3N9O3Si/c1-39-24-23(29)20(44-19-11-17-13-35-40(26(17)34-14-19)16-43-9-10-45(2,3)4)15-33-25(24)37-27(39)36-22-12-21(28(30,31)32)41(38-22)18-5-7-42-8-6-18/h11-15,18H,5-10,16H2,1-4H3,(H,33,36,37,38).
What are the key properties of 7-chloro-1-methyl-N-[1-(oxan-4-yl)-5-(trifluoromethyl)pyrazol-3-yl]-6-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]oxyimidazo[4,5-b]pyridin-2-amine?
7-chloro-1-methyl-N-[1-(oxan-4-yl)-5-(trifluoromethyl)pyrazol-3-yl]-6-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]oxyimidazo[4,5-b]pyridin-2-amine has a molecular weight of 664.17 g/mol, XLogP of 6.78, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-methyl-N-[1-(oxan-4-yl)-5-(trifluoromethyl)pyrazol-3-yl]-6-[1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-5-yl]oxyimidazo[4,5-b]pyridin-2-amine is sourced from PubChem (CID 174018800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).