tert-butyl N-[(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate;(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine

C45H54F6N8O4 — CID 159427764

IUPACtert-butyl N-[(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate;(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine
SMILESCC(C)C[C@@](C)(COc1ccc(-c2ccnc3ccnn23)cc1C(F)(F)F)NC(=O)OC(C)(C)C.CC(C)C[C@](C)(N)COc1ccc(-c2ccnc3ccnn23)cc1C(F)(F)F
InChIInChI=1S/C25H31F3N4O3.C20H23F3N4O/c1-16(2)14-24(6,31-22(33)35-23(3,4)5)15-34-20-8-7-17(13-18(20)25(26,27)28)19-9-11-29-21-10-12-30-32(19)21;1-13(2)11-19(3,24)12-28-17-5-4-14(10-15(17)20(21,22)23)16-6-8-25-18-7-9-26-27(16)18/h7-13,16H,14-15H2,1-6H3,(H,31,33);4-10,13H,11-12,24H2,1-3H3/t24-;19-/m00/s1
InChIKeyLQOWGDKRUYSSQQ-GIUNQQAQSA-N
MW884.97 g/mol
LogP10.68
Rot. Bonds13

About tert-butyl N-[(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate;(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine

tert-butyl N-[(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate;(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine (PubChem CID 159427764) has the molecular formula C45H54F6N8O4 and a molecular weight of 884.97 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate;(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate;(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine
PubChem CID159427764
Molecular FormulaC45H54F6N8O4
Molecular Weight884.97 g/mol
Exact Mass884.42
IUPAC Nametert-butyl N-[(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate;(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine
SMILESCC(C)C[C@@](C)(COc1ccc(-c2ccnc3ccnn23)cc1C(F)(F)F)NC(=O)OC(C)(C)C.CC(C)C[C@](C)(N)COc1ccc(-c2ccnc3ccnn23)cc1C(F)(F)F
InChIInChI=1S/C25H31F3N4O3.C20H23F3N4O/c1-16(2)14-24(6,31-22(33)35-23(3,4)5)15-34-20-8-7-17(13-18(20)25(26,27)28)19-9-11-29-21-10-12-30-32(19)21;1-13(2)11-19(3,24)12-28-17-5-4-14(10-15(17)20(21,22)23)16-6-8-25-18-7-9-26-27(16)18/h7-13,16H,14-15H2,1-6H3,(H,31,33);4-10,13H,11-12,24H2,1-3H3/t24-;19-/m00/s1
InChIKeyLQOWGDKRUYSSQQ-GIUNQQAQSA-N
XLogP10.68
TPSA143.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.97
LogP ≤ 510.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate;(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine with MolForge

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Related Compounds

Methyl substituted pyrazole, 28
CID 23648676
(2S)-1-[2-(difluoromethyl)-4-pyrazolo[1,5-a]pyrimidin-7-ylphenoxy]-2,4-dimethylpentan-2-amine
CID 135284803
1-(2-(2-morpholinopyrimidin-4-yloxy)-5-(trifluoromethyl)benzyl)-3-(3-t-butyl-1-p-tolyl-1H-pyrazol-5-yl)urea
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2-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl]oxy-N-(1-pyridin-3-ylethyl)acetamide
CID 67209575
N-[(4-methoxyphenyl)methyl]-2-[1-methyl-3-phenyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl]oxyacetamide
CID 67209610
2-[1-methyl-3-pyridin-2-yl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl]oxy-N-[(1S)-1-phenylethyl]acetamide
CID 70818984
1-[(3R)-3-[4-amino-3-[3-methyl-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130203350
4-(3-(3-fluoro-4-methoxybenzyl)-3,4-dihydro-5-oxa-1,2,2a1-triazaacenaphthylen-7-yl)-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
CID 118146163
4-(9-(3-fluoro-4-methoxybenzyl)-8,9-dihydro-7H-6-oxa-1,2,2a1-triazabenzo[cd]azulen-4-yl)-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
CID 118146214
1-[2-[4-(6-Methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea
CID 118596638
4-[(5S)-5-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 145713247
4-[(12R)-12-[(3-fluoro-4-methoxyphenyl)methyl]-9-oxa-2,3,13-triazatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 145713256

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate;(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine?
The IUPAC name of tert-butyl N-[(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate;(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine (CID 159427764) is tert-butyl N-[(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate;(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine.
What is the SMILES notation for tert-butyl N-[(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate;(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine?
The canonical SMILES for tert-butyl N-[(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate;(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine is CC(C)C[C@@](C)(COc1ccc(-c2ccnc3ccnn23)cc1C(F)(F)F)NC(=O)OC(C)(C)C.CC(C)C[C@](C)(N)COc1ccc(-c2ccnc3ccnn23)cc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate;(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine?
The InChIKey is LQOWGDKRUYSSQQ-GIUNQQAQSA-N. The full InChI is InChI=1S/C25H31F3N4O3.C20H23F3N4O/c1-16(2)14-24(6,31-22(33)35-23(3,4)5)15-34-20-8-7-17(13-18(20)25(26,27)28)19-9-11-29-21-10-12-30-32(19)21;1-13(2)11-19(3,24)12-28-17-5-4-14(10-15(17)20(21,22)23)16-6-8-25-18-7-9-26-27(16)18/h7-13,16H,14-15H2,1-6H3,(H,31,33);4-10,13H,11-12,24H2,1-3H3/t24-;19-/m00/s1.
What are the key properties of tert-butyl N-[(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate;(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine?
tert-butyl N-[(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate;(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine has a molecular weight of 884.97 g/mol, XLogP of 10.68, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate;(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine is sourced from PubChem (CID 159427764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).