[(4S)-2,4-dimethyl-5-[4-pyrazolo[1,5-a]pyrimidin-3-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid

C21H23F3N4O3 — CID 135284567

IUPAC[(4S)-2,4-dimethyl-5-[4-pyrazolo[1,5-a]pyrimidin-3-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
SMILESC[C@H](COc1ccc(-c2cnn3cccnc23)cc1C(F)(F)F)CC(C)(C)NC(=O)O
InChIInChI=1S/C21H23F3N4O3/c1-13(10-20(2,3)27-19(29)30)12-31-17-6-5-14(9-16(17)21(22,23)24)15-11-26-28-8-4-7-25-18(15)28/h4-9,11,13,27H,10,12H2,1-3H3,(H,29,30)/t13-/m0/s1
InChIKeyZJCPZVUXSWSWOW-ZDUSSCGKSA-N
MW436.43 g/mol
LogP4.87
Rot. Bonds7

About [(4S)-2,4-dimethyl-5-[4-pyrazolo[1,5-a]pyrimidin-3-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid

[(4S)-2,4-dimethyl-5-[4-pyrazolo[1,5-a]pyrimidin-3-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid (PubChem CID 135284567) has the molecular formula C21H23F3N4O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is [(4S)-2,4-dimethyl-5-[4-pyrazolo[1,5-a]pyrimidin-3-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(4S)-2,4-dimethyl-5-[4-pyrazolo[1,5-a]pyrimidin-3-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
PubChem CID135284567
Molecular FormulaC21H23F3N4O3
Molecular Weight436.43 g/mol
Exact Mass436.17
IUPAC Name[(4S)-2,4-dimethyl-5-[4-pyrazolo[1,5-a]pyrimidin-3-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
SMILESC[C@H](COc1ccc(-c2cnn3cccnc23)cc1C(F)(F)F)CC(C)(C)NC(=O)O
InChIInChI=1S/C21H23F3N4O3/c1-13(10-20(2,3)27-19(29)30)12-31-17-6-5-14(9-16(17)21(22,23)24)15-11-26-28-8-4-7-25-18(15)28/h4-9,11,13,27H,10,12H2,1-3H3,(H,29,30)/t13-/m0/s1
InChIKeyZJCPZVUXSWSWOW-ZDUSSCGKSA-N
XLogP4.87
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-5-[4-pyrazolo[1,5-a]pyrimidin-3-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine
CID 145286224
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
[2,4-dimethyl-1-(2-methyl-4-pyrazolo[1,5-a]pyrimidin-3-ylphenoxy)pentan-2-yl]carbamic acid
CID 135284797
[(4S)-2,4-dimethyl-5-[4-[2-(1,3-thiazol-2-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
CID 135284640
[(4S)-5-[4-(6,7-difluoroquinazolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284492
(2S)-2,4-dimethyl-1-(2-methyl-4-pyrazolo[1,5-a]pyrimidin-3-ylphenoxy)pentan-2-amine
CID 137472254
[5-(2-cyclopropyl-4-quinolin-4-ylphenoxy)-2,4-dimethylpentan-2-yl]carbamic acid
CID 118419963
4-methyl-3-pyrazolo[1,5-a]pyrimidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 67891342
(4S)-5-[4-(5-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
CID 135282218
[5-[[4-chloro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 118420142
3-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine
CID 71150900
[5-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 118420070

Frequently Asked Questions

What is the IUPAC name of [(4S)-2,4-dimethyl-5-[4-pyrazolo[1,5-a]pyrimidin-3-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid?
The IUPAC name of [(4S)-2,4-dimethyl-5-[4-pyrazolo[1,5-a]pyrimidin-3-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid (CID 135284567) is [(4S)-2,4-dimethyl-5-[4-pyrazolo[1,5-a]pyrimidin-3-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid.
What is the SMILES notation for [(4S)-2,4-dimethyl-5-[4-pyrazolo[1,5-a]pyrimidin-3-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid?
The canonical SMILES for [(4S)-2,4-dimethyl-5-[4-pyrazolo[1,5-a]pyrimidin-3-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid is C[C@H](COc1ccc(-c2cnn3cccnc23)cc1C(F)(F)F)CC(C)(C)NC(=O)O.
What is the InChIKey of [(4S)-2,4-dimethyl-5-[4-pyrazolo[1,5-a]pyrimidin-3-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid?
The InChIKey is ZJCPZVUXSWSWOW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23F3N4O3/c1-13(10-20(2,3)27-19(29)30)12-31-17-6-5-14(9-16(17)21(22,23)24)15-11-26-28-8-4-7-25-18(15)28/h4-9,11,13,27H,10,12H2,1-3H3,(H,29,30)/t13-/m0/s1.
What are the key properties of [(4S)-2,4-dimethyl-5-[4-pyrazolo[1,5-a]pyrimidin-3-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid?
[(4S)-2,4-dimethyl-5-[4-pyrazolo[1,5-a]pyrimidin-3-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid has a molecular weight of 436.43 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2,4-dimethyl-5-[4-pyrazolo[1,5-a]pyrimidin-3-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid is sourced from PubChem (CID 135284567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).