tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;6-methylsulfonyl-5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;1,1,1-trifluoropropan-2-one

C70H91F3N12O11S2Si2 — CID 157050431

IUPACtert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;6-methylsulfonyl-5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;1,1,1-trifluoropropan-2-one
SMILESCC(=O)C(F)(F)F.CC(C)(C)OC(=O)N1C2COCC1CC(c1nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1S(C)(=O)=O)C2.CS(=O)(=O)c1c(C2CC3COCC(C2)N3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C42H62N6O7SSi2.C25H26N6O3S.C3H3F3O/c1-42(2,3)55-41(49)47-33-22-32(23-34(47)27-54-26-33)37-38(56(4,50)51)40(46(28-52-18-20-57(5,6)7)29-53-19-21-58(8,9)10)48-39(45-37)35(25-44-48)31-16-17-36(43-24-31)30-14-12-11-13-15-30;1-35(32,33)23-22(17-9-18-13-34-14-19(10-17)29-18)30-25-20(12-28-31(25)24(23)26)16-7-8-21(27-11-16)15-5-3-2-4-6-15;1-2(7)3(4,5)6/h11-17,24-25,32-34H,18-23,26-29H2,1-10H3;2-8,11-12,17-19,29H,9-10,13-14,26H2,1H3;1H3
InChIKeyAADDPODWZUXNRI-UHFFFAOYSA-N
MW1453.87 g/mol
LogP11.99
Rot. Bonds19

About tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;6-methylsulfonyl-5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;1,1,1-trifluoropropan-2-one

tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;6-methylsulfonyl-5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;1,1,1-trifluoropropan-2-one (PubChem CID 157050431) has the molecular formula C70H91F3N12O11S2Si2 and a molecular weight of 1453.87 g/mol. Its IUPAC name is tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;6-methylsulfonyl-5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Nametert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;6-methylsulfonyl-5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;1,1,1-trifluoropropan-2-one
PubChem CID157050431
Molecular FormulaC70H91F3N12O11S2Si2
Molecular Weight1453.87 g/mol
Exact Mass1452.59
IUPAC Nametert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;6-methylsulfonyl-5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;1,1,1-trifluoropropan-2-one
SMILESCC(=O)C(F)(F)F.CC(C)(C)OC(=O)N1C2COCC1CC(c1nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1S(C)(=O)=O)C2.CS(=O)(=O)c1c(C2CC3COCC(C2)N3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C42H62N6O7SSi2.C25H26N6O3S.C3H3F3O/c1-42(2,3)55-41(49)47-33-22-32(23-34(47)27-54-26-33)37-38(56(4,50)51)40(46(28-52-18-20-57(5,6)7)29-53-19-21-58(8,9)10)48-39(45-37)35(25-44-48)31-16-17-36(43-24-31)30-14-12-11-13-15-30;1-35(32,33)23-22(17-9-18-13-34-14-19(10-17)29-18)30-25-20(12-28-31(25)24(23)26)16-7-8-21(27-11-16)15-5-3-2-4-6-15;1-2(7)3(4,5)6/h11-17,24-25,32-34H,18-23,26-29H2,1-10H3;2-8,11-12,17-19,29H,9-10,13-14,26H2,1H3;1H3
InChIKeyAADDPODWZUXNRI-UHFFFAOYSA-N
XLogP11.99
TPSA279.26 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001453.87
LogP ≤ 511.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

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'}

Analyze tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;6-methylsulfonyl-5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;1,1,1-trifluoropropan-2-one with MolForge

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Related Compounds

1-[7-Amino-5-(3,3-dioxo-3lambda6-thia-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,3-dioxo-3lambda6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate;2,2,2-trifluoroacetic acid
CID 158639465
Potassium;tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;hydride;methane;5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)-6-prop-1-en-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;1,1,1-trifluoropropan-2-one
CID 159704451
[7-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 53339952
Tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 67294382
6-Methylsulfonyl-5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 67294817
Tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 67297247
Tert-butyl 7-[6-methyl-3-(6-phenyl-3-pyridinyl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 68273459
Tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 157669037
Tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-iodo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;ethane;formonitrile
CID 157729434
Tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfanyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;methanol
CID 158058299
Tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,3-dioxo-3lambda6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate;tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,3-dioxo-3lambda6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 158842753
Tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,3-dioxo-3lambda6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate;tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate;1-chloro-1-hydroxychloranuidylethane
CID 159012792

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;6-methylsulfonyl-5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;1,1,1-trifluoropropan-2-one?
The IUPAC name of tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;6-methylsulfonyl-5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;1,1,1-trifluoropropan-2-one (CID 157050431) is tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;6-methylsulfonyl-5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;1,1,1-trifluoropropan-2-one.
What is the SMILES notation for tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;6-methylsulfonyl-5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;1,1,1-trifluoropropan-2-one?
The canonical SMILES for tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;6-methylsulfonyl-5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;1,1,1-trifluoropropan-2-one is CC(=O)C(F)(F)F.CC(C)(C)OC(=O)N1C2COCC1CC(c1nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1S(C)(=O)=O)C2.CS(=O)(=O)c1c(C2CC3COCC(C2)N3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.
What is the InChIKey of tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;6-methylsulfonyl-5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;1,1,1-trifluoropropan-2-one?
The InChIKey is AADDPODWZUXNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62N6O7SSi2.C25H26N6O3S.C3H3F3O/c1-42(2,3)55-41(49)47-33-22-32(23-34(47)27-54-26-33)37-38(56(4,50)51)40(46(28-52-18-20-57(5,6)7)29-53-19-21-58(8,9)10)48-39(45-37)35(25-44-48)31-16-17-36(43-24-31)30-14-12-11-13-15-30;1-35(32,33)23-22(17-9-18-13-34-14-19(10-17)29-18)30-25-20(12-28-31(25)24(23)26)16-7-8-21(27-11-16)15-5-3-2-4-6-15;1-2(7)3(4,5)6/h11-17,24-25,32-34H,18-23,26-29H2,1-10H3;2-8,11-12,17-19,29H,9-10,13-14,26H2,1H3;1H3.
What are the key properties of tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;6-methylsulfonyl-5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;1,1,1-trifluoropropan-2-one?
tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;6-methylsulfonyl-5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;1,1,1-trifluoropropan-2-one has a molecular weight of 1453.87 g/mol, XLogP of 11.99, 19 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;6-methylsulfonyl-5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 157050431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).