tert-butyl N-[(3R)-1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]carbamate

C31H40BrN7O3Si — CID 71253861

IUPACtert-butyl N-[(3R)-1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2nc(-c3nn(COCC[Si](C)(C)C)c4cnc(-c5cccnc5)cc34)ccc2Br)C1
InChIInChI=1S/C31H40BrN7O3Si/c1-31(2,3)42-30(40)35-22-11-13-38(19-22)29-24(32)9-10-25(36-29)28-23-16-26(21-8-7-12-33-17-21)34-18-27(23)39(37-28)20-41-14-15-43(4,5)6/h7-10,12,16-18,22H,11,13-15,19-20H2,1-6H3,(H,35,40)/t22-/m1/s1
InChIKeyCFGMQTBAJOCPMV-JOCHJYFZSA-N
MW666.70 g/mol
LogP6.73
Rot. Bonds9

About tert-butyl N-[(3R)-1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]carbamate (PubChem CID 71253861) has the molecular formula C31H40BrN7O3Si and a molecular weight of 666.70 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]carbamate
PubChem CID71253861
Molecular FormulaC31H40BrN7O3Si
Molecular Weight666.70 g/mol
Exact Mass665.21
IUPAC Nametert-butyl N-[(3R)-1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2nc(-c3nn(COCC[Si](C)(C)C)c4cnc(-c5cccnc5)cc34)ccc2Br)C1
InChIInChI=1S/C31H40BrN7O3Si/c1-31(2,3)42-30(40)35-22-11-13-38(19-22)29-24(32)9-10-25(36-29)28-23-16-26(21-8-7-12-33-17-21)34-18-27(23)39(37-28)20-41-14-15-43(4,5)6/h7-10,12,16-18,22H,11,13-15,19-20H2,1-6H3,(H,35,40)/t22-/m1/s1
InChIKeyCFGMQTBAJOCPMV-JOCHJYFZSA-N
XLogP6.73
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.70
LogP ≤ 56.73
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 tert-butyl N-[(3R)-1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]carbamate (CID 71253861) is tert-butyl N-[(3R)-1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(c2nc(-c3nn(COCC[Si](C)(C)C)c4cnc(-c5cccnc5)cc34)ccc2Br)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]carbamate?
The InChIKey is CFGMQTBAJOCPMV-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H40BrN7O3Si/c1-31(2,3)42-30(40)35-22-11-13-38(19-22)29-24(32)9-10-25(36-29)28-23-16-26(21-8-7-12-33-17-21)34-18-27(23)39(37-28)20-41-14-15-43(4,5)6/h7-10,12,16-18,22H,11,13-15,19-20H2,1-6H3,(H,35,40)/t22-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]carbamate has a molecular weight of 666.70 g/mol, XLogP of 6.73, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[3-bromo-6-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 71253861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).