1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol

C37H56F3N5O4Si2 — CID 89296955

IUPAC1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol
SMILESC=C(OCC)c1c(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(C(O)C(F)(F)F)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C37H56F3N5O4Si2/c1-9-49-25(2)32-33(29-19-26-10-11-27(18-26)20-29)43-35-30(28-12-13-31(41-21-28)34(46)37(38,39)40)22-42-45(35)36(32)44(23-47-14-16-50(3,4)5)24-48-15-17-51(6,7)8/h12-13,21-22,26-27,29,34,46H,2,9-11,14-20,23-24H2,1,3-8H3/t26-,27+,29?,34?
InChIKeyBEYXRJKBSQBHJH-QPPPWSSDSA-N
MW748.05 g/mol
LogP9.12
Rot. Bonds17

About 1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol

1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol (PubChem CID 89296955) has the molecular formula C37H56F3N5O4Si2 and a molecular weight of 748.05 g/mol. Its IUPAC name is 1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol
PubChem CID89296955
Molecular FormulaC37H56F3N5O4Si2
Molecular Weight748.05 g/mol
Exact Mass747.38
IUPAC Name1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol
SMILESC=C(OCC)c1c(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(C(O)C(F)(F)F)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C37H56F3N5O4Si2/c1-9-49-25(2)32-33(29-19-26-10-11-27(18-26)20-29)43-35-30(28-12-13-31(41-21-28)34(46)37(38,39)40)22-42-45(35)36(32)44(23-47-14-16-50(3,4)5)24-48-15-17-51(6,7)8/h12-13,21-22,26-27,29,34,46H,2,9-11,14-20,23-24H2,1,3-8H3/t26-,27+,29?,34?
InChIKeyBEYXRJKBSQBHJH-QPPPWSSDSA-N
XLogP9.12
TPSA94.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.05
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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'}

Analyze 1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol (CID 89296955) is 1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol is C=C(OCC)c1c(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(C(O)C(F)(F)F)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.
What is the InChIKey of 1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol?
The InChIKey is BEYXRJKBSQBHJH-QPPPWSSDSA-N. The full InChI is InChI=1S/C37H56F3N5O4Si2/c1-9-49-25(2)32-33(29-19-26-10-11-27(18-26)20-29)43-35-30(28-12-13-31(41-21-28)34(46)37(38,39)40)22-42-45(35)36(32)44(23-47-14-16-50(3,4)5)24-48-15-17-51(6,7)8/h12-13,21-22,26-27,29,34,46H,2,9-11,14-20,23-24H2,1,3-8H3/t26-,27+,29?,34?.
What are the key properties of 1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol?
1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol has a molecular weight of 748.05 g/mol, XLogP of 9.12, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 89296955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).