[1-[2-fluoro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid

C21H22F4N4O3 — CID 135284754

IUPAC[1-[2-fluoro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
SMILESCC(C)CC(C)(COc1ccc(-c2ccnc3cc(C(F)(F)F)nn23)cc1F)NC(=O)O
InChIInChI=1S/C21H22F4N4O3/c1-12(2)10-20(3,27-19(30)31)11-32-16-5-4-13(8-14(16)22)15-6-7-26-18-9-17(21(23,24)25)28-29(15)18/h4-9,12,27H,10-11H2,1-3H3,(H,30,31)
InChIKeyXCEAKXXTYQBWKY-UHFFFAOYSA-N
MW454.42 g/mol
LogP5.01
Rot. Bonds7

About [1-[2-fluoro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid

[1-[2-fluoro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid (PubChem CID 135284754) has the molecular formula C21H22F4N4O3 and a molecular weight of 454.42 g/mol. Its IUPAC name is [1-[2-fluoro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[2-fluoro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
PubChem CID135284754
Molecular FormulaC21H22F4N4O3
Molecular Weight454.42 g/mol
Exact Mass454.16
IUPAC Name[1-[2-fluoro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
SMILESCC(C)CC(C)(COc1ccc(-c2ccnc3cc(C(F)(F)F)nn23)cc1F)NC(=O)O
InChIInChI=1S/C21H22F4N4O3/c1-12(2)10-20(3,27-19(30)31)11-32-16-5-4-13(8-14(16)22)15-6-7-26-18-9-17(21(23,24)25)28-29(15)18/h4-9,12,27H,10-11H2,1-3H3,(H,30,31)
InChIKeyXCEAKXXTYQBWKY-UHFFFAOYSA-N
XLogP5.01
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.42
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
[1-[4-(6,7-difluoroquinazolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284490
[(2S)-1-[4-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 175158828
7-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;ethane
CID 145286225
[1-[[2-(fluoromethyl)-6-[2-(fluoromethyl)-4-pyridinyl]-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135282398
[2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
CID 135284804
[(2S)-2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
CID 137459450
tert-butyl N-[1-[2-fluoro-4-(1H-pyrrolo[3,2-b]pyridin-7-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 137472201
[1-[2-cyclopropyl-4-[2-(difluoromethyl)-4-pyridinyl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 118420236
[2,4-dimethyl-1-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
CID 135284842
tert-butyl N-[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
CID 146320176
[1-[[6-[2-(difluoromethyl)-4-pyridinyl]-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 118419779

Frequently Asked Questions

What is the IUPAC name of [1-[2-fluoro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid?
The IUPAC name of [1-[2-fluoro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid (CID 135284754) is [1-[2-fluoro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid.
What is the SMILES notation for [1-[2-fluoro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid?
The canonical SMILES for [1-[2-fluoro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid is CC(C)CC(C)(COc1ccc(-c2ccnc3cc(C(F)(F)F)nn23)cc1F)NC(=O)O.
What is the InChIKey of [1-[2-fluoro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid?
The InChIKey is XCEAKXXTYQBWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N4O3/c1-12(2)10-20(3,27-19(30)31)11-32-16-5-4-13(8-14(16)22)15-6-7-26-18-9-17(21(23,24)25)28-29(15)18/h4-9,12,27H,10-11H2,1-3H3,(H,30,31).
What are the key properties of [1-[2-fluoro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid?
[1-[2-fluoro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid has a molecular weight of 454.42 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-fluoro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid is sourced from PubChem (CID 135284754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).