(1S,5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-fluoro-3-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C40H63FN8O5Si3 — CID 71115548

IUPAC(1S,5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-fluoro-3-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(F)c(C2C[C@H]3CC[C@@H](C2)N3C(=O)O)nc2c(-c3ccc(-c4nccn4COCC[Si](C)(C)C)nc3)cnn12
InChIInChI=1S/C40H63FN8O5Si3/c1-55(2,3)19-16-52-26-46-15-14-42-38(46)34-13-10-29(24-43-34)33-25-44-49-37(33)45-36(30-22-31-11-12-32(23-30)48(31)40(50)51)35(41)39(49)47(27-53-17-20-56(4,5)6)28-54-18-21-57(7,8)9/h10,13-15,24-25,30-32H,11-12,16-23,26-28H2,1-9H3,(H,50,51)/t30?,31-,32+
InChIKeyWCOOXPAAPBUXQL-NXGQEVTOSA-N
MW839.25 g/mol
LogP8.93
Rot. Bonds19

About (1S,5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-fluoro-3-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

(1S,5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-fluoro-3-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 71115548) has the molecular formula C40H63FN8O5Si3 and a molecular weight of 839.25 g/mol. Its IUPAC name is (1S,5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-fluoro-3-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-fluoro-3-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID71115548
Molecular FormulaC40H63FN8O5Si3
Molecular Weight839.25 g/mol
Exact Mass838.42
IUPAC Name(1S,5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-fluoro-3-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(F)c(C2C[C@H]3CC[C@@H](C2)N3C(=O)O)nc2c(-c3ccc(-c4nccn4COCC[Si](C)(C)C)nc3)cnn12
InChIInChI=1S/C40H63FN8O5Si3/c1-55(2,3)19-16-52-26-46-15-14-42-38(46)34-13-10-29(24-43-34)33-25-44-49-37(33)45-36(30-22-31-11-12-32(23-30)48(31)40(50)51)35(41)39(49)47(27-53-17-20-56(4,5)6)28-54-18-21-57(7,8)9/h10,13-15,24-25,30-32H,11-12,16-23,26-28H2,1-9H3,(H,50,51)/t30?,31-,32+
InChIKeyWCOOXPAAPBUXQL-NXGQEVTOSA-N
XLogP8.93
TPSA132.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.25
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 (1S,5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-fluoro-3-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1S,5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-fluoro-3-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 71115548) is (1S,5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-fluoro-3-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-fluoro-3-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1S,5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-fluoro-3-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(F)c(C2C[C@H]3CC[C@@H](C2)N3C(=O)O)nc2c(-c3ccc(-c4nccn4COCC[Si](C)(C)C)nc3)cnn12.
What is the InChIKey of (1S,5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-fluoro-3-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is WCOOXPAAPBUXQL-NXGQEVTOSA-N. The full InChI is InChI=1S/C40H63FN8O5Si3/c1-55(2,3)19-16-52-26-46-15-14-42-38(46)34-13-10-29(24-43-34)33-25-44-49-37(33)45-36(30-22-31-11-12-32(23-30)48(31)40(50)51)35(41)39(49)47(27-53-17-20-56(4,5)6)28-54-18-21-57(7,8)9/h10,13-15,24-25,30-32H,11-12,16-23,26-28H2,1-9H3,(H,50,51)/t30?,31-,32+.
What are the key properties of (1S,5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-fluoro-3-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
(1S,5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-fluoro-3-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 839.25 g/mol, XLogP of 8.93, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-fluoro-3-[6-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 71115548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).