[(2S)-2,4-dimethyl-1-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate

C23H26F3N3O3 — CID 175073100

IUPAC[(2S)-2,4-dimethyl-1-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate
SMILESCc1cc2c(-c3ccc(OC[C@](C)(CC(C)C)OC(N)=O)c(C(F)(F)F)c3)ccnc2[nH]1
InChIInChI=1S/C23H26F3N3O3/c1-13(2)11-22(4,32-21(27)30)12-31-19-6-5-15(10-18(19)23(24,25)26)16-7-8-28-20-17(16)9-14(3)29-20/h5-10,13H,11-12H2,1-4H3,(H2,27,30)(H,28,29)/t22-/m0/s1
InChIKeyLYTRCIRKEXTLBO-QFIPXVFZSA-N
MW449.47 g/mol
LogP5.84
Rot. Bonds7

About [(2S)-2,4-dimethyl-1-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate

[(2S)-2,4-dimethyl-1-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate (PubChem CID 175073100) has the molecular formula C23H26F3N3O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is [(2S)-2,4-dimethyl-1-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S)-2,4-dimethyl-1-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate
PubChem CID175073100
Molecular FormulaC23H26F3N3O3
Molecular Weight449.47 g/mol
Exact Mass449.19
IUPAC Name[(2S)-2,4-dimethyl-1-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate
SMILESCc1cc2c(-c3ccc(OC[C@](C)(CC(C)C)OC(N)=O)c(C(F)(F)F)c3)ccnc2[nH]1
InChIInChI=1S/C23H26F3N3O3/c1-13(2)11-22(4,32-21(27)30)12-31-19-6-5-15(10-18(19)23(24,25)26)16-7-8-28-20-17(16)9-14(3)29-20/h5-10,13H,11-12H2,1-4H3,(H2,27,30)(H,28,29)/t22-/m0/s1
InChIKeyLYTRCIRKEXTLBO-QFIPXVFZSA-N
XLogP5.84
TPSA90.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.47
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate
CID 151896827
[(2S)-1-[4-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 175150510
[1-(2-fluoro-4-pyrido[2,3-b]pyrazin-8-ylphenoxy)-2,4-dimethylpentan-2-yl] carbamate
CID 175149750
[(2S)-1-[4-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 175158828
[(2S)-1-[2-cyano-4-(1,6-naphthyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 175069658
[(2S)-1-[2-fluoro-4-(2-methylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 175073474
tert-butyl N-[(2S)-1-[4-(2,3-diamino-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 140958423
[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamic acid
CID 135282057
[1-[2-chloro-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 175150828
[(2S)-2,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate
CID 150029218
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl] carbamate
CID 175068700
tert-butyl N-[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
CID 146320176

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,4-dimethyl-1-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate?
The IUPAC name of [(2S)-2,4-dimethyl-1-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate (CID 175073100) is [(2S)-2,4-dimethyl-1-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate.
What is the SMILES notation for [(2S)-2,4-dimethyl-1-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate?
The canonical SMILES for [(2S)-2,4-dimethyl-1-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate is Cc1cc2c(-c3ccc(OC[C@](C)(CC(C)C)OC(N)=O)c(C(F)(F)F)c3)ccnc2[nH]1.
What is the InChIKey of [(2S)-2,4-dimethyl-1-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate?
The InChIKey is LYTRCIRKEXTLBO-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H26F3N3O3/c1-13(2)11-22(4,32-21(27)30)12-31-19-6-5-15(10-18(19)23(24,25)26)16-7-8-28-20-17(16)9-14(3)29-20/h5-10,13H,11-12H2,1-4H3,(H2,27,30)(H,28,29)/t22-/m0/s1.
What are the key properties of [(2S)-2,4-dimethyl-1-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate?
[(2S)-2,4-dimethyl-1-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate has a molecular weight of 449.47 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,4-dimethyl-1-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate is sourced from PubChem (CID 175073100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).