tert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]butan-2-yl]carbamate

C21H30F3N5O4 — CID 91570793

IUPACtert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC(=O)N1CCc2c(C(F)(F)F)n[nH]c2C1)CN1CCCCC1=O
InChIInChI=1S/C21H30F3N5O4/c1-20(2,3)33-19(32)25-13(11-28-8-5-4-6-16(28)30)10-17(31)29-9-7-14-15(12-29)26-27-18(14)21(22,23)24/h13H,4-12H2,1-3H3,(H,25,32)(H,26,27)
InChIKeyLCGLMGMRNQCUJH-UHFFFAOYSA-N
MW473.50 g/mol
LogP2.61
Rot. Bonds5

About tert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]butan-2-yl]carbamate

tert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]butan-2-yl]carbamate (PubChem CID 91570793) has the molecular formula C21H30F3N5O4 and a molecular weight of 473.50 g/mol. Its IUPAC name is tert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]butan-2-yl]carbamate
PubChem CID91570793
Molecular FormulaC21H30F3N5O4
Molecular Weight473.50 g/mol
Exact Mass473.22
IUPAC Nametert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC(=O)N1CCc2c(C(F)(F)F)n[nH]c2C1)CN1CCCCC1=O
InChIInChI=1S/C21H30F3N5O4/c1-20(2,3)33-19(32)25-13(11-28-8-5-4-6-16(28)30)10-17(31)29-9-7-14-15(12-29)26-27-18(14)21(22,23)24/h13H,4-12H2,1-3H3,(H,25,32)(H,26,27)
InChIKeyLCGLMGMRNQCUJH-UHFFFAOYSA-N
XLogP2.61
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]butan-2-yl]carbamate (CID 91570793) is tert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]butan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CC(=O)N1CCc2c(C(F)(F)F)n[nH]c2C1)CN1CCCCC1=O.
What is the InChIKey of tert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]butan-2-yl]carbamate?
The InChIKey is LCGLMGMRNQCUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N5O4/c1-20(2,3)33-19(32)25-13(11-28-8-5-4-6-16(28)30)10-17(31)29-9-7-14-15(12-29)26-27-18(14)21(22,23)24/h13H,4-12H2,1-3H3,(H,25,32)(H,26,27).
What are the key properties of tert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]butan-2-yl]carbamate?
tert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]butan-2-yl]carbamate has a molecular weight of 473.50 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-oxo-1-(2-oxopiperidin-1-yl)-4-[3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]butan-2-yl]carbamate is sourced from PubChem (CID 91570793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).