tert-butyl 3-[7-[bis(ethoxymethyl)amino]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(ethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

C53H76BrF3N14O8 — CID 159007947

IUPACtert-butyl 3-[7-[bis(ethoxymethyl)amino]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(ethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCCOCN(COCC)c1c(Br)c(C2CCCN(C(=O)OC(C)(C)C)C2)nc2c(-c3cnn(C)c3)cnn12.CCOCN(COCC)c1c(C(F)(F)F)c(C2CCCN(C(=O)OC(C)(C)C)C2)nc2c(-c3cnn(C)c3)cnn12
InChIInChI=1S/C27H38F3N7O4.C26H38BrN7O4/c1-7-39-16-36(17-40-8-2)24-21(27(28,29)30)22(18-10-9-11-35(15-18)25(38)41-26(3,4)5)33-23-20(13-32-37(23)24)19-12-31-34(6)14-19;1-7-36-16-33(17-37-8-2)24-21(27)22(18-10-9-11-32(15-18)25(35)38-26(3,4)5)30-23-20(13-29-34(23)24)19-12-28-31(6)14-19/h12-14,18H,7-11,15-17H2,1-6H3;12-14,18H,7-11,15-17H2,1-6H3
InChIKeyJSDPHPIECPXJTQ-UHFFFAOYSA-N
MW1174.18 g/mol
LogP9.86
Rot. Bonds18

About tert-butyl 3-[7-[bis(ethoxymethyl)amino]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(ethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

tert-butyl 3-[7-[bis(ethoxymethyl)amino]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(ethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 159007947) has the molecular formula C53H76BrF3N14O8 and a molecular weight of 1174.18 g/mol. Its IUPAC name is tert-butyl 3-[7-[bis(ethoxymethyl)amino]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(ethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-[bis(ethoxymethyl)amino]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(ethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID159007947
Molecular FormulaC53H76BrF3N14O8
Molecular Weight1174.18 g/mol
Exact Mass1172.51
IUPAC Nametert-butyl 3-[7-[bis(ethoxymethyl)amino]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(ethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCCOCN(COCC)c1c(Br)c(C2CCCN(C(=O)OC(C)(C)C)C2)nc2c(-c3cnn(C)c3)cnn12.CCOCN(COCC)c1c(C(F)(F)F)c(C2CCCN(C(=O)OC(C)(C)C)C2)nc2c(-c3cnn(C)c3)cnn12
InChIInChI=1S/C27H38F3N7O4.C26H38BrN7O4/c1-7-39-16-36(17-40-8-2)24-21(27(28,29)30)22(18-10-9-11-35(15-18)25(38)41-26(3,4)5)33-23-20(13-32-37(23)24)19-12-31-34(6)14-19;1-7-36-16-33(17-37-8-2)24-21(27)22(18-10-9-11-32(15-18)25(35)38-26(3,4)5)30-23-20(13-29-34(23)24)19-12-28-31(6)14-19/h12-14,18H,7-11,15-17H2,1-6H3;12-14,18H,7-11,15-17H2,1-6H3
InChIKeyJSDPHPIECPXJTQ-UHFFFAOYSA-N
XLogP9.86
TPSA198.50 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001174.18
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl 3-[7-[bis(ethoxymethyl)amino]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(ethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

Tert-butyl 3-[7-[bis(ethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 59427788
Tert-butyl 3-[7-[bis(ethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;ethane
CID 143439996
Tert-butyl 3-[7-[bis(ethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;3-(1-methylpyrazol-4-yl)-5-piperidin-3-yl-6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 157898557
tert-butyl (3R)-3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 56653104
Tert-butyl 3-[7-[(5-bromopyrimidin-2-yl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 57758562
Tert-butyl 3-[[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate
CID 57891215
Tert-butyl 3-[[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]piperidine-1-carboxylate
CID 57891248
Tert-butyl 4-[[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]piperidine-1-carboxylate
CID 57891315
Tert-butyl 3-[6-bromo-3-(1-methylpyrazol-4-yl)-7-(2-morpholin-4-ylethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 57891319
tert-butyl (2S,5S)-5-[6-bromo-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(E)-N-methoxy-C-methylcarbonimidoyl]piperidine-1-carboxylate
CID 57891453
tert-butyl 3-(7-amino-6-bromo-3-(1-methyl-1H-pyrazoL-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 57891461
tert-butyl 3-(7-(bis((2-(trimethylsilyl)ethoxy)methyl)amino)-6-bromo-3-(1-methyl-1H-pyrazoL-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 59427789

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-[bis(ethoxymethyl)amino]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(ethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[7-[bis(ethoxymethyl)amino]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(ethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 159007947) is tert-butyl 3-[7-[bis(ethoxymethyl)amino]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(ethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-[bis(ethoxymethyl)amino]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(ethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[7-[bis(ethoxymethyl)amino]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(ethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is CCOCN(COCC)c1c(Br)c(C2CCCN(C(=O)OC(C)(C)C)C2)nc2c(-c3cnn(C)c3)cnn12.CCOCN(COCC)c1c(C(F)(F)F)c(C2CCCN(C(=O)OC(C)(C)C)C2)nc2c(-c3cnn(C)c3)cnn12.
What is the InChIKey of tert-butyl 3-[7-[bis(ethoxymethyl)amino]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(ethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is JSDPHPIECPXJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F3N7O4.C26H38BrN7O4/c1-7-39-16-36(17-40-8-2)24-21(27(28,29)30)22(18-10-9-11-35(15-18)25(38)41-26(3,4)5)33-23-20(13-32-37(23)24)19-12-31-34(6)14-19;1-7-36-16-33(17-37-8-2)24-21(27)22(18-10-9-11-32(15-18)25(35)38-26(3,4)5)30-23-20(13-29-34(23)24)19-12-28-31(6)14-19/h12-14,18H,7-11,15-17H2,1-6H3;12-14,18H,7-11,15-17H2,1-6H3.
What are the key properties of tert-butyl 3-[7-[bis(ethoxymethyl)amino]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(ethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
tert-butyl 3-[7-[bis(ethoxymethyl)amino]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(ethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 1174.18 g/mol, XLogP of 9.86, 18 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-[bis(ethoxymethyl)amino]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(ethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 159007947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).