tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C35H54ClFN6O4Si2 — CID 87343743

IUPACtert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc(Cl)c(F)c4)c3n1)C2
InChIInChI=1S/C35H54ClFN6O4Si2/c1-35(2,3)47-34(44)42-26-10-11-27(42)17-24(16-26)30-19-31(41(22-45-12-14-48(4,5)6)23-46-13-15-49(7,8)9)43-33(40-30)28(21-39-43)25-18-29(37)32(36)38-20-25/h18-21,24,26-27H,10-17,22-23H2,1-9H3/t24?,26-,27+
InChIKeyNTOHTLXAGQGIKP-AHQDKWRSSA-N
MW733.48 g/mol
LogP8.66
Rot. Bonds13

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

tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 87343743) has the molecular formula C35H54ClFN6O4Si2 and a molecular weight of 733.48 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID87343743
Molecular FormulaC35H54ClFN6O4Si2
Molecular Weight733.48 g/mol
Exact Mass732.34
IUPAC Nametert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc(Cl)c(F)c4)c3n1)C2
InChIInChI=1S/C35H54ClFN6O4Si2/c1-35(2,3)47-34(44)42-26-10-11-27(42)17-24(16-26)30-19-31(41(22-45-12-14-48(4,5)6)23-46-13-15-49(7,8)9)43-33(40-30)28(21-39-43)25-18-29(37)32(36)38-20-25/h18-21,24,26-27H,10-17,22-23H2,1-9H3/t24?,26-,27+
InChIKeyNTOHTLXAGQGIKP-AHQDKWRSSA-N
XLogP8.66
TPSA94.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.48
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 87343743) is tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc(Cl)c(F)c4)c3n1)C2.
What is the InChIKey of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is NTOHTLXAGQGIKP-AHQDKWRSSA-N. The full InChI is InChI=1S/C35H54ClFN6O4Si2/c1-35(2,3)47-34(44)42-26-10-11-27(42)17-24(16-26)30-19-31(41(22-45-12-14-48(4,5)6)23-46-13-15-49(7,8)9)43-33(40-30)28(21-39-43)25-18-29(37)32(36)38-20-25/h18-21,24,26-27H,10-17,22-23H2,1-9H3/t24?,26-,27+.
What are the key properties of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 733.48 g/mol, XLogP of 8.66, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-5-fluoro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 87343743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).