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;5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-7-amine;2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol

C72H111BF6IN10O8Si4+ — CID 157113432

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;5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-7-amine;2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol
SMILESCC1(C)OB(c2ccc(C(O)C(F)(F)F)nc2)OC1(C)C.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)C1=CC(C2C[C@H]3CC[C@@H](C2)C3)=NC2=C(I)[C+]=NN12.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
InChIInChI=1S/C33H50F3N5O3Si2.C26H44IN4O2Si2.C13H17BF3NO3/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;1-34(2,3)11-9-32-18-30(19-33-10-12-35(4,5)6)25-16-24(29-26-23(27)17-28-31(25)26)22-14-20-7-8-21(13-20)15-22;1-11(2)12(3,4)21-14(20-11)8-5-6-9(18-7-8)10(19)13(15,16)17/h9-10,18-20,23-24,26,31,42H,7-8,11-17,21-22H2,1-6H3;16,20-22H,7-15,18-19H2,1-6H3;5-7,10,19H,1-4H3/q;+1;/t23-,24+,26?,31?;20-,21+,22?;
InChIKeyAHCPHDKJYSDMER-MUHUWJPMSA-N
MW1608.79 g/mol
LogP16.91
Rot. Bonds28

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;5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-7-amine;2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol

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;5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-7-amine;2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol (PubChem CID 157113432) has the molecular formula C72H111BF6IN10O8Si4+ and a molecular weight of 1608.79 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;5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-7-amine;2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol.

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;5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-7-amine;2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol
PubChem CID157113432
Molecular FormulaC72H111BF6IN10O8Si4+
Molecular Weight1608.79 g/mol
Exact Mass1607.67
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;5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-7-amine;2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol
SMILESCC1(C)OB(c2ccc(C(O)C(F)(F)F)nc2)OC1(C)C.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)C1=CC(C2C[C@H]3CC[C@@H](C2)C3)=NC2=C(I)[C+]=NN12.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
InChIInChI=1S/C33H50F3N5O3Si2.C26H44IN4O2Si2.C13H17BF3NO3/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;1-34(2,3)11-9-32-18-30(19-33-10-12-35(4,5)6)25-16-24(29-26-23(27)17-28-31(25)26)22-14-20-7-8-21(13-20)15-22;1-11(2)12(3,4)21-14(20-11)8-5-6-9(18-7-8)10(19)13(15,16)17/h9-10,18-20,23-24,26,31,42H,7-8,11-17,21-22H2,1-6H3;16,20-22H,7-15,18-19H2,1-6H3;5-7,10,19H,1-4H3/q;+1;/t23-,24+,26?,31?;20-,21+,22?;
InChIKeyAHCPHDKJYSDMER-MUHUWJPMSA-N
XLogP16.91
TPSA186.25 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001608.79
LogP ≤ 516.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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;5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-7-amine;2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 71115570
tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 71115571
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
1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol
CID 71128310
2-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-fluoro-2-pyridinyl]propan-2-ol
CID 71128317
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
1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[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
CID 159339358
1-[5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[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;tributyl(1-ethoxyethenyl)stannane
CID 161019612
3-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pentan-3-ol
CID 71128167
[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]methanol
CID 71128170
2-[5-[5-[(5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol
CID 71128285
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]ethane-1,2-diol
CID 71128300

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;5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-7-amine;2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol?
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;5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-7-amine;2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol (CID 157113432) 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;5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-7-amine;2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol.
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;5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-7-amine;2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol?
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;5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-7-amine;2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol is CC1(C)OB(c2ccc(C(O)C(F)(F)F)nc2)OC1(C)C.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)C1=CC(C2C[C@H]3CC[C@@H](C2)C3)=NC2=C(I)[C+]=NN12.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;5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-7-amine;2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol?
The InChIKey is AHCPHDKJYSDMER-MUHUWJPMSA-N. The full InChI is InChI=1S/C33H50F3N5O3Si2.C26H44IN4O2Si2.C13H17BF3NO3/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;1-34(2,3)11-9-32-18-30(19-33-10-12-35(4,5)6)25-16-24(29-26-23(27)17-28-31(25)26)22-14-20-7-8-21(13-20)15-22;1-11(2)12(3,4)21-14(20-11)8-5-6-9(18-7-8)10(19)13(15,16)17/h9-10,18-20,23-24,26,31,42H,7-8,11-17,21-22H2,1-6H3;16,20-22H,7-15,18-19H2,1-6H3;5-7,10,19H,1-4H3/q;+1;/t23-,24+,26?,31?;20-,21+,22?;.
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;5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-7-amine;2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol?
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;5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-7-amine;2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol has a molecular weight of 1608.79 g/mol, XLogP of 16.91, 28 rotatable bonds, 2 hydrogen bond donors, and 18 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;5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-7-amine;2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol is sourced from PubChem (CID 157113432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).