1-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol

C33H50F3N5O3Si2 — CID 71128309

IUPAC1-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(C(O)C(F)(F)F)nc3)cnn12
InChIInChI=1S/C33H50F3N5O3Si2/c1-45(2,3)13-11-43-21-40(22-44-12-14-46(4,5)6)30-18-29(26-16-23-7-8-24(15-23)17-26)39-32-27(20-38-41(30)32)25-9-10-28(37-19-25)31(42)33(34,35)36/h9-10,18-20,23-24,26,31,42H,7-8,11-17,21-22H2,1-6H3/t23-,24+,26?,31?
InChIKeyNZBPALMXESRKSF-GMGRHGQRSA-N
MW677.96 g/mol
LogP8.11
Rot. Bonds14

About 1-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol

1-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol (PubChem CID 71128309) has the molecular formula C33H50F3N5O3Si2 and a molecular weight of 677.96 g/mol. Its IUPAC name is 1-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol
PubChem CID71128309
Molecular FormulaC33H50F3N5O3Si2
Molecular Weight677.96 g/mol
Exact Mass677.34
IUPAC Name1-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(C(O)C(F)(F)F)nc3)cnn12
InChIInChI=1S/C33H50F3N5O3Si2/c1-45(2,3)13-11-43-21-40(22-44-12-14-46(4,5)6)30-18-29(26-16-23-7-8-24(15-23)17-26)39-32-27(20-38-41(30)32)25-9-10-28(37-19-25)31(42)33(34,35)36/h9-10,18-20,23-24,26,31,42H,7-8,11-17,21-22H2,1-6H3/t23-,24+,26?,31?
InChIKeyNZBPALMXESRKSF-GMGRHGQRSA-N
XLogP8.11
TPSA85.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.96
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol (CID 71128309) is 1-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(C(O)C(F)(F)F)nc3)cnn12.
What is the InChIKey of 1-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol?
The InChIKey is NZBPALMXESRKSF-GMGRHGQRSA-N. The full InChI is InChI=1S/C33H50F3N5O3Si2/c1-45(2,3)13-11-43-21-40(22-44-12-14-46(4,5)6)30-18-29(26-16-23-7-8-24(15-23)17-26)39-32-27(20-38-41(30)32)25-9-10-28(37-19-25)31(42)33(34,35)36/h9-10,18-20,23-24,26,31,42H,7-8,11-17,21-22H2,1-6H3/t23-,24+,26?,31?.
What are the key properties of 1-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol?
1-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol has a molecular weight of 677.96 g/mol, XLogP of 8.11, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 71128309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).