tert-butyl N-[[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]carbamate

C20H26F3N5O3 — CID 166822449

IUPACtert-butyl N-[[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cn2ccc(C(NC(=O)CCC(F)(F)F)C3CC3)nc2n1
InChIInChI=1S/C20H26F3N5O3/c1-19(2,3)31-18(30)24-10-13-11-28-9-7-14(26-17(28)25-13)16(12-4-5-12)27-15(29)6-8-20(21,22)23/h7,9,11-12,16H,4-6,8,10H2,1-3H3,(H,24,30)(H,27,29)
InChIKeyLJSVZNVEJKGFCB-UHFFFAOYSA-N
MW441.45 g/mol
LogP3.66
Rot. Bonds7

About tert-butyl N-[[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]carbamate

tert-butyl N-[[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]carbamate (PubChem CID 166822449) has the molecular formula C20H26F3N5O3 and a molecular weight of 441.45 g/mol. Its IUPAC name is tert-butyl N-[[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]carbamate
PubChem CID166822449
Molecular FormulaC20H26F3N5O3
Molecular Weight441.45 g/mol
Exact Mass441.20
IUPAC Nametert-butyl N-[[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cn2ccc(C(NC(=O)CCC(F)(F)F)C3CC3)nc2n1
InChIInChI=1S/C20H26F3N5O3/c1-19(2,3)31-18(30)24-10-13-11-28-9-7-14(26-17(28)25-13)16(12-4-5-12)27-15(29)6-8-20(21,22)23/h7,9,11-12,16H,4-6,8,10H2,1-3H3,(H,24,30)(H,27,29)
InChIKeyLJSVZNVEJKGFCB-UHFFFAOYSA-N
XLogP3.66
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]carbamate (CID 166822449) is tert-butyl N-[[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cn2ccc(C(NC(=O)CCC(F)(F)F)C3CC3)nc2n1.
What is the InChIKey of tert-butyl N-[[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]carbamate?
The InChIKey is LJSVZNVEJKGFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5O3/c1-19(2,3)31-18(30)24-10-13-11-28-9-7-14(26-17(28)25-13)16(12-4-5-12)27-15(29)6-8-20(21,22)23/h7,9,11-12,16H,4-6,8,10H2,1-3H3,(H,24,30)(H,27,29).
What are the key properties of tert-butyl N-[[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]carbamate?
tert-butyl N-[[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]carbamate has a molecular weight of 441.45 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[7-[cyclopropyl-(4,4,4-trifluorobutanoylamino)methyl]imidazo[1,2-a]pyrimidin-2-yl]methyl]carbamate is sourced from PubChem (CID 166822449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).