tert-butyl N-[(2S)-1-[4-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate

C28H35F3N4O3 — CID 137472266

IUPACtert-butyl N-[(2S)-1-[4-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
SMILESCC(C)C[C@@](C)(COc1ccc(-c2ccnc3cc(C4CC4)nn23)cc1C(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H35F3N4O3/c1-17(2)15-27(6,33-25(36)38-26(3,4)5)16-37-23-10-9-19(13-20(23)28(29,30)31)22-11-12-32-24-14-21(18-7-8-18)34-35(22)24/h9-14,17-18H,7-8,15-16H2,1-6H3,(H,33,36)/t27-/m0/s1
InChIKeyCKQMNLJLAHEISO-MHZLTWQESA-N
MW532.61 g/mol
LogP7.00
Rot. Bonds8

About tert-butyl N-[(2S)-1-[4-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate (PubChem CID 137472266) has the molecular formula C28H35F3N4O3 and a molecular weight of 532.61 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
PubChem CID137472266
Molecular FormulaC28H35F3N4O3
Molecular Weight532.61 g/mol
Exact Mass532.27
IUPAC Nametert-butyl N-[(2S)-1-[4-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
SMILESCC(C)C[C@@](C)(COc1ccc(-c2ccnc3cc(C4CC4)nn23)cc1C(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H35F3N4O3/c1-17(2)15-27(6,33-25(36)38-26(3,4)5)16-37-23-10-9-19(13-20(23)28(29,30)31)22-11-12-32-24-14-21(18-7-8-18)34-35(22)24/h9-14,17-18H,7-8,15-16H2,1-6H3,(H,33,36)/t27-/m0/s1
InChIKeyCKQMNLJLAHEISO-MHZLTWQESA-N
XLogP7.00
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.61
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-[4-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 175158828
tert-butyl N-[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
CID 146320176
tert-butyl N-[(2S)-1-[4-(2,3-diamino-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 140958423
[1-[2-fluoro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284754
tert-butyl N-[(2S)-2,4-dimethyl-1-[4-[2-(methylcarbamoyloxy)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
CID 175069644
tert-butyl N-[(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-3-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
CID 137472134
tert-butyl N-[1-[4-(6,7-difluoroquinazolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 135284793
tert-butyl N-[2,4-dimethyl-1-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
CID 137472123
tert-butyl N-[(2S)-1-[[2-(difluoromethyl)-6-[2-(1,2,3,6-tetrahydropyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate
CID 178093873
tert-butyl N-[(2S)-2,4-dimethyl-1-[4-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
CID 140958442
tert-butyl N-[2,4-dimethyl-1-[4-(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
CID 137472106
(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine
CID 137459404

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate (CID 137472266) is tert-butyl N-[(2S)-1-[4-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate is CC(C)C[C@@](C)(COc1ccc(-c2ccnc3cc(C4CC4)nn23)cc1C(F)(F)F)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate?
The InChIKey is CKQMNLJLAHEISO-MHZLTWQESA-N. The full InChI is InChI=1S/C28H35F3N4O3/c1-17(2)15-27(6,33-25(36)38-26(3,4)5)16-37-23-10-9-19(13-20(23)28(29,30)31)22-11-12-32-24-14-21(18-7-8-18)34-35(22)24/h9-14,17-18H,7-8,15-16H2,1-6H3,(H,33,36)/t27-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate has a molecular weight of 532.61 g/mol, XLogP of 7.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate is sourced from PubChem (CID 137472266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).