[1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-4-yl]carbamic acid

C29H36BrN7O3Si — CID 71253968

IUPAC[1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-4-yl]carbamic acid
SMILESC[Si](C)(C)CCOCn1nc(-c2ccc(Br)c(N3CCCC(NC(=O)O)CC3)n2)c2cc(-c3cccnc3)ncc21
InChIInChI=1S/C29H36BrN7O3Si/c1-41(2,3)15-14-40-19-37-26-18-32-25(20-6-4-11-31-17-20)16-22(26)27(35-37)24-9-8-23(30)28(34-24)36-12-5-7-21(10-13-36)33-29(38)39/h4,6,8-9,11,16-18,21,33H,5,7,10,12-15,19H2,1-3H3,(H,38,39)
InChIKeyHFYZCIMRDLAPTP-UHFFFAOYSA-N
MW638.64 g/mol
LogP6.26
Rot. Bonds9

About [1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-4-yl]carbamic acid

[1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-4-yl]carbamic acid (PubChem CID 71253968) has the molecular formula C29H36BrN7O3Si and a molecular weight of 638.64 g/mol. Its IUPAC name is [1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-4-yl]carbamic acid
PubChem CID71253968
Molecular FormulaC29H36BrN7O3Si
Molecular Weight638.64 g/mol
Exact Mass637.18
IUPAC Name[1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-4-yl]carbamic acid
SMILESC[Si](C)(C)CCOCn1nc(-c2ccc(Br)c(N3CCCC(NC(=O)O)CC3)n2)c2cc(-c3cccnc3)ncc21
InChIInChI=1S/C29H36BrN7O3Si/c1-41(2,3)15-14-40-19-37-26-18-32-25(20-6-4-11-31-17-20)16-22(26)27(35-37)24-9-8-23(30)28(34-24)36-12-5-7-21(10-13-36)33-29(38)39/h4,6,8-9,11,16-18,21,33H,5,7,10,12-15,19H2,1-3H3,(H,38,39)
InChIKeyHFYZCIMRDLAPTP-UHFFFAOYSA-N
XLogP6.26
TPSA118.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.64
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 [1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-4-yl]carbamic acid?
The IUPAC name of [1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-4-yl]carbamic acid (CID 71253968) is [1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-4-yl]carbamic acid.
What is the SMILES notation for [1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-4-yl]carbamic acid?
The canonical SMILES for [1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-4-yl]carbamic acid is C[Si](C)(C)CCOCn1nc(-c2ccc(Br)c(N3CCCC(NC(=O)O)CC3)n2)c2cc(-c3cccnc3)ncc21.
What is the InChIKey of [1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-4-yl]carbamic acid?
The InChIKey is HFYZCIMRDLAPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36BrN7O3Si/c1-41(2,3)15-14-40-19-37-26-18-32-25(20-6-4-11-31-17-20)16-22(26)27(35-37)24-9-8-23(30)28(34-24)36-12-5-7-21(10-13-36)33-29(38)39/h4,6,8-9,11,16-18,21,33H,5,7,10,12-15,19H2,1-3H3,(H,38,39).
What are the key properties of [1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-4-yl]carbamic acid?
[1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-4-yl]carbamic acid has a molecular weight of 638.64 g/mol, XLogP of 6.26, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-4-yl]carbamic acid is sourced from PubChem (CID 71253968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).