(2S)-1-[2-fluoro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]-2,4-dimethylpentan-2-amine

C20H22F4N4O — CID 152526208

IUPAC(2S)-1-[2-fluoro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2c(C(F)(F)F)nn3cccnc23)cc1F
InChIInChI=1S/C20H22F4N4O/c1-12(2)10-19(3,25)11-29-15-6-5-13(9-14(15)21)16-17(20(22,23)24)27-28-8-4-7-26-18(16)28/h4-9,12H,10-11,25H2,1-3H3/t19-/m0/s1
InChIKeyYIOOPRGIMPGOEM-IBGZPJMESA-N
MW410.42 g/mol
LogP4.70
Rot. Bonds6

About (2S)-1-[2-fluoro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]-2,4-dimethylpentan-2-amine

(2S)-1-[2-fluoro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]-2,4-dimethylpentan-2-amine (PubChem CID 152526208) has the molecular formula C20H22F4N4O and a molecular weight of 410.42 g/mol. Its IUPAC name is (2S)-1-[2-fluoro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[2-fluoro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]-2,4-dimethylpentan-2-amine
PubChem CID152526208
Molecular FormulaC20H22F4N4O
Molecular Weight410.42 g/mol
Exact Mass410.17
IUPAC Name(2S)-1-[2-fluoro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2c(C(F)(F)F)nn3cccnc23)cc1F
InChIInChI=1S/C20H22F4N4O/c1-12(2)10-19(3,25)11-29-15-6-5-13(9-14(15)21)16-17(20(22,23)24)27-28-8-4-7-26-18(16)28/h4-9,12H,10-11,25H2,1-3H3/t19-/m0/s1
InChIKeyYIOOPRGIMPGOEM-IBGZPJMESA-N
XLogP4.70
TPSA65.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2,4-dimethyl-1-(2-methyl-4-pyrazolo[1,5-a]pyrimidin-3-ylphenoxy)pentan-2-amine
CID 137472254
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-fluorophenyl]-2-pyridinyl] carbamate
CID 175072590
1-(4-bromo-2-fluorophenoxy)-2,4-dimethylpentan-2-amine
CID 123551624
4-[4-(2-amino-2,4-dimethylpentoxy)-3-fluorophenyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 135284768
N-[7-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-fluorophenyl]pyrazolo[1,5-a]pyrimidin-5-yl]acetamide
CID 137459399
(2S)-1-[4-(2,6-dimethylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
CID 135390135
(2S)-2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-amine
CID 137350676
(2S)-2,4-dimethyl-1-[2-methyl-4-[2-(trifluoromethyl)pyrimidin-4-yl]phenoxy]pentan-2-amine
CID 135390625
(2S)-1-(4-imidazo[1,2-b]pyridazin-3-yl-2-methylphenoxy)-2,4-dimethylpentan-2-amine
CID 135390366
(2S)-2,4-dimethyl-1-[4-pyrazolo[1,5-a]pyrimidin-7-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine
CID 137459404
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl] carbamate
CID 175068700
2,4-dimethyl-1-(2-methyl-4-pyrazolo[1,5-a]pyridin-3-ylphenoxy)pentan-2-amine
CID 137459432

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-fluoro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[2-fluoro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]-2,4-dimethylpentan-2-amine (CID 152526208) is (2S)-1-[2-fluoro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[2-fluoro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[2-fluoro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]-2,4-dimethylpentan-2-amine is CC(C)C[C@](C)(N)COc1ccc(-c2c(C(F)(F)F)nn3cccnc23)cc1F.
What is the InChIKey of (2S)-1-[2-fluoro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]-2,4-dimethylpentan-2-amine?
The InChIKey is YIOOPRGIMPGOEM-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22F4N4O/c1-12(2)10-19(3,25)11-29-15-6-5-13(9-14(15)21)16-17(20(22,23)24)27-28-8-4-7-26-18(16)28/h4-9,12H,10-11,25H2,1-3H3/t19-/m0/s1.
What are the key properties of (2S)-1-[2-fluoro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[2-fluoro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]-2,4-dimethylpentan-2-amine has a molecular weight of 410.42 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-fluoro-4-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 152526208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).