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

C29H44F3N7O4 — CID 143439996

IUPACtert-butyl 3-[7-[bis(ethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;ethane
SMILESCC.CCOCN(COCC)c1c(C(F)(F)F)c(C2CCCN(C(=O)OC(C)(C)C)C2)nc2c(-c3cnn(C)c3)cnn12
InChIInChI=1S/C27H38F3N7O4.C2H6/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;1-2/h12-14,18H,7-11,15-17H2,1-6H3;1-2H3
InChIKeyNDRGORHBKZLFRZ-UHFFFAOYSA-N
MW611.71 g/mol
LogP6.08
Rot. Bonds9

About 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

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 (PubChem CID 143439996) has the molecular formula C29H44F3N7O4 and a molecular weight of 611.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 3-[7-[bis(ethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;ethane
PubChem CID143439996
Molecular FormulaC29H44F3N7O4
Molecular Weight611.71 g/mol
Exact Mass611.34
IUPAC Nametert-butyl 3-[7-[bis(ethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;ethane
SMILESCC.CCOCN(COCC)c1c(C(F)(F)F)c(C2CCCN(C(=O)OC(C)(C)C)C2)nc2c(-c3cnn(C)c3)cnn12
InChIInChI=1S/C27H38F3N7O4.C2H6/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;1-2/h12-14,18H,7-11,15-17H2,1-6H3;1-2H3
InChIKeyNDRGORHBKZLFRZ-UHFFFAOYSA-N
XLogP6.08
TPSA99.25 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.71
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-(3-(3,4-difluorophenyl)-2-(pyridin-4-yl)-1,2-dihydropyrazolo[1,5-a]pyrimidin-7-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 45486203
tert-butyl (3R)-3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 57891446
Tert-butyl 3-[2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 46950357
1-[4-[6-(2-Methylpyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743332
3-(1-Methylpyrazol-4-yl)-5-piperidin-3-yl-6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16224567
tert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
CID 21068485
tert-butyl N-[5-(2-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-4-ylmethyl)carbamate
CID 21068491
Ethyl 3-(3-(2,3-difluorophenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 44226658
Tert-butyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-fluoropiperidine-1-carboxylate
CID 57891253
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{[2-(trimethylsilyl)ethoxy]methyl}amino)-3-[6-(2,6-difluorophenyl)pyridin-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl}-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67294707
tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,6-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67295139

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.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]-3-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;ethane?
The InChIKey is NDRGORHBKZLFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F3N7O4.C2H6/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;1-2/h12-14,18H,7-11,15-17H2,1-6H3;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 611.71 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143439996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).