2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;2,2,2-trifluoroacetaldehyde

C97H127Br3F3N15O11Si4 — CID 158696012

IUPAC2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;2,2,2-trifluoroacetaldehyde
SMILESCCOC(=O)CC1CCCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)C1.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(Br)c(C2CCCC(CC(=O)O)C2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(Br)c(C2CCCC(CC(=O)O)C2)nc2c(-c3cnc4ccccc4c3)cnn12.O=CC(F)(F)F
InChIInChI=1S/C37H54BrN5O4Si2.C35H50BrN5O4Si2.C23H22BrN5O2.C2HF3O/c1-8-47-33(44)21-27-12-11-14-29(20-27)35-34(38)37(42(25-45-16-18-48(2,3)4)26-46-17-19-49(5,6)7)43-36(41-35)31(24-40-43)30-22-28-13-9-10-15-32(28)39-23-30;1-46(2,3)16-14-44-23-40(24-45-15-17-47(4,5)6)35-32(36)33(27-12-9-10-25(18-27)19-31(42)43)39-34-29(22-38-41(34)35)28-20-26-11-7-8-13-30(26)37-21-28;24-20-21(15-6-3-4-13(8-15)9-19(30)31)28-23-17(12-27-29(23)22(20)25)16-10-14-5-1-2-7-18(14)26-11-16;3-2(4,5)1-6/h9-10,13,15,22-24,27,29H,8,11-12,14,16-21,25-26H2,1-7H3;7-8,11,13,20-22,25,27H,9-10,12,14-19,23-24H2,1-6H3,(H,42,43);1-2,5,7,10-13,15H,3-4,6,8-9,25H2,(H,30,31);1H
InChIKeyIGYKRJJTBJYJBS-UHFFFAOYSA-N
MW2088.23 g/mol
LogP24.04
Rot. Bonds35

About 2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;2,2,2-trifluoroacetaldehyde

2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;2,2,2-trifluoroacetaldehyde (PubChem CID 158696012) has the molecular formula C97H127Br3F3N15O11Si4 and a molecular weight of 2088.23 g/mol. Its IUPAC name is 2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;2,2,2-trifluoroacetaldehyde
PubChem CID158696012
Molecular FormulaC97H127Br3F3N15O11Si4
Molecular Weight2088.23 g/mol
Exact Mass2083.64
IUPAC Name2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;2,2,2-trifluoroacetaldehyde
SMILESCCOC(=O)CC1CCCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)C1.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(Br)c(C2CCCC(CC(=O)O)C2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(Br)c(C2CCCC(CC(=O)O)C2)nc2c(-c3cnc4ccccc4c3)cnn12.O=CC(F)(F)F
InChIInChI=1S/C37H54BrN5O4Si2.C35H50BrN5O4Si2.C23H22BrN5O2.C2HF3O/c1-8-47-33(44)21-27-12-11-14-29(20-27)35-34(38)37(42(25-45-16-18-48(2,3)4)26-46-17-19-49(5,6)7)43-36(41-35)31(24-40-43)30-22-28-13-9-10-15-32(28)39-23-30;1-46(2,3)16-14-44-23-40(24-45-15-17-47(4,5)6)35-32(36)33(27-12-9-10-25(18-27)19-31(42)43)39-34-29(22-38-41(34)35)28-20-26-11-7-8-13-30(26)37-21-28;24-20-21(15-6-3-4-13(8-15)9-19(30)31)28-23-17(12-27-29(23)22(20)25)16-10-14-5-1-2-7-18(14)26-11-16;3-2(4,5)1-6/h9-10,13,15,22-24,27,29H,8,11-12,14,16-21,25-26H2,1-7H3;7-8,11,13,20-22,25,27H,9-10,12,14-19,23-24H2,1-6H3,(H,42,43);1-2,5,7,10-13,15H,3-4,6,8-9,25H2,(H,30,31);1H
InChIKeyIGYKRJJTBJYJBS-UHFFFAOYSA-N
XLogP24.04
TPSA316.63 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds35
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002088.23
LogP ≤ 524.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

Ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate
CID 144337324
1-(7-amino-5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)ethanone;6-bromo-5-morpholin-4-yl-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;2-ethoxyprop-1-ene;palladium;2,2,2-trifluoroacetic acid;tetrakis(triphenylphosphane)
CID 159743478
6-cyclohexyl-10-(6-fluoroquinolin-3-yl)-4-methyl-N,N-bis(2-trimethylsilylethoxymethyl)-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-2-amine;10-(6-fluoroquinolin-3-yl)-4-methyl-6-piperidin-4-yl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-2-amine;2,2,2-trifluoroacetic acid
CID 161815418
(4-{7-[Bis-(2-trimethylsilanyl-ethoxymethyl)-amino]-6-bromo-3-quinolin-3-yl-pyrazolo[1,5-a]pyrimidin-5-yl}-cyclohexyl)-acetic acid ethyl ester
CID 66733730
4-{7-[Bis-(2-trimethylsilanyl-ethoxymethyl)-amino]-6-bromo-3-quinolin-3-yl-pyrazolo[1,5-a]pyrimidin-5-yl}-cyclohexanecarboxylic acid methyl ester
CID 66738157
2-(4-(7-(Bis((2-(trimethylsilyl)ethoxy)methyl)amino)-6-bromo-3-(quinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl)acetic acid
CID 67494550
Ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate
CID 70216305
2-[3-[7-[Bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
CID 70217408
Ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-1-deuteriocyclohexyl]-2-deuterioacetate
CID 88579931
2-[3-[7-[Bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
CID 123258978
Ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;quinolin-3-ylboronic acid
CID 157107671
4-(7-Amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate
CID 157127644

Frequently Asked Questions

What is the IUPAC name of 2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;2,2,2-trifluoroacetaldehyde (CID 158696012) is 2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;2,2,2-trifluoroacetaldehyde is CCOC(=O)CC1CCCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)C1.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(Br)c(C2CCCC(CC(=O)O)C2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(Br)c(C2CCCC(CC(=O)O)C2)nc2c(-c3cnc4ccccc4c3)cnn12.O=CC(F)(F)F.
What is the InChIKey of 2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;2,2,2-trifluoroacetaldehyde?
The InChIKey is IGYKRJJTBJYJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54BrN5O4Si2.C35H50BrN5O4Si2.C23H22BrN5O2.C2HF3O/c1-8-47-33(44)21-27-12-11-14-29(20-27)35-34(38)37(42(25-45-16-18-48(2,3)4)26-46-17-19-49(5,6)7)43-36(41-35)31(24-40-43)30-22-28-13-9-10-15-32(28)39-23-30;1-46(2,3)16-14-44-23-40(24-45-15-17-47(4,5)6)35-32(36)33(27-12-9-10-25(18-27)19-31(42)43)39-34-29(22-38-41(34)35)28-20-26-11-7-8-13-30(26)37-21-28;24-20-21(15-6-3-4-13(8-15)9-19(30)31)28-23-17(12-27-29(23)22(20)25)16-10-14-5-1-2-7-18(14)26-11-16;3-2(4,5)1-6/h9-10,13,15,22-24,27,29H,8,11-12,14,16-21,25-26H2,1-7H3;7-8,11,13,20-22,25,27H,9-10,12,14-19,23-24H2,1-6H3,(H,42,43);1-2,5,7,10-13,15H,3-4,6,8-9,25H2,(H,30,31);1H.
What are the key properties of 2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;2,2,2-trifluoroacetaldehyde?
2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;2,2,2-trifluoroacetaldehyde has a molecular weight of 2088.23 g/mol, XLogP of 24.04, 35 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158696012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).