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

C27H38F3N7O4 — CID 59427788

IUPACtert-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(C(F)(F)F)c(C2CCCN(C(=O)OC(C)(C)C)C2)nc2c(-c3cnn(C)c3)cnn12
InChIInChI=1S/C27H38F3N7O4/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/h12-14,18H,7-11,15-17H2,1-6H3
InChIKeyZKOGQDQKPSHLQF-UHFFFAOYSA-N
MW581.64 g/mol
LogP5.06
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

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 59427788) has the molecular formula C27H38F3N7O4 and a molecular weight of 581.64 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.

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
PubChem CID59427788
Molecular FormulaC27H38F3N7O4
Molecular Weight581.64 g/mol
Exact Mass581.29
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
SMILESCCOCN(COCC)c1c(C(F)(F)F)c(C2CCCN(C(=O)OC(C)(C)C)C2)nc2c(-c3cnn(C)c3)cnn12
InChIInChI=1S/C27H38F3N7O4/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/h12-14,18H,7-11,15-17H2,1-6H3
InChIKeyZKOGQDQKPSHLQF-UHFFFAOYSA-N
XLogP5.06
TPSA99.25 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.64
LogP ≤ 55.06
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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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?
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 (CID 59427788) 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.
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?
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 is 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?
The InChIKey is ZKOGQDQKPSHLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F3N7O4/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/h12-14,18H,7-11,15-17H2,1-6H3.
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?
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 581.64 g/mol, XLogP of 5.06, 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 is sourced from PubChem (CID 59427788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).