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

C22H26F3N3O — CID 135282894

IUPAC(2S)-2,4-dimethyl-1-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-amine
SMILESCc1cc2c(-c3ccc(OC[C@@](C)(N)CC(C)C)c(C(F)(F)F)c3)ccnc2[nH]1
InChIInChI=1S/C22H26F3N3O/c1-13(2)11-21(4,26)12-29-19-6-5-15(10-18(19)22(23,24)25)16-7-8-27-20-17(16)9-14(3)28-20/h5-10,13H,11-12,26H2,1-4H3,(H,27,28)/t21-/m0/s1
InChIKeyIJPSSWRNIYOXIB-NRFANRHFSA-N
MW405.46 g/mol
LogP5.70
Rot. Bonds6

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

(2S)-2,4-dimethyl-1-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-amine (PubChem CID 135282894) has the molecular formula C22H26F3N3O and a molecular weight of 405.46 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-amine.

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-amine
PubChem CID135282894
Molecular FormulaC22H26F3N3O
Molecular Weight405.46 g/mol
Exact Mass405.20
IUPAC Name(2S)-2,4-dimethyl-1-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-amine
SMILESCc1cc2c(-c3ccc(OC[C@@](C)(N)CC(C)C)c(C(F)(F)F)c3)ccnc2[nH]1
InChIInChI=1S/C22H26F3N3O/c1-13(2)11-21(4,26)12-29-19-6-5-15(10-18(19)22(23,24)25)16-7-8-27-20-17(16)9-14(3)28-20/h5-10,13H,11-12,26H2,1-4H3,(H,27,28)/t21-/m0/s1
InChIKeyIJPSSWRNIYOXIB-NRFANRHFSA-N
XLogP5.70
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.46
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 36
CID 6538786
Rwj-68354
CID 9819053
N2-(2-(1H-Pyrrolo[2,3-b]pyridin-3-yl)ethyl)-N4-butyl-N6-(2-methoxyphenethyl)-N4-methyl-1,3,5-triazine-2,4,6-triamine
CID 24767906
5-[(5-Methoxy-1h-Pyrrolo[2,3-B]pyridin-3-Yl)methyl]-N-[4-(Trifluoromethyl)benzyl]pyridin-2-Amine
CID 59593266
3-(3-methoxybenzyl)-1H-pyrrolo(2,3-b)pyridine
CID 24180722
6-Amino-2-(4-fluorophenyl)-4-benzyloxy-3-(4-pyridyl)-1h-pyrrolo[2,3-b]pyridine
CID 10386848
US10155760, Example 23
CID 118419711
US10155760, Example 19
CID 118419969
3-(1H-indol-5-yl)-6-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179289
(2S)-1-[2-(difluoromethyl)-4-pyrazolo[1,5-a]pyrimidin-7-ylphenoxy]-2,4-dimethylpentan-2-amine
CID 135284803
(r)-6-(4-Methoxyphenyl)-n-(1-phenylethyl)-7h-pyrrolo[2,3-d]pyrimidin-4-amine
CID 53759588
(2S)-2-[[6-(2-ethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 162643734

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-amine?
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-amine (CID 135282894) is (2S)-2,4-dimethyl-1-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-amine.
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-amine?
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-amine is Cc1cc2c(-c3ccc(OC[C@@](C)(N)CC(C)C)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-amine?
The InChIKey is IJPSSWRNIYOXIB-NRFANRHFSA-N. The full InChI is InChI=1S/C22H26F3N3O/c1-13(2)11-21(4,26)12-29-19-6-5-15(10-18(19)22(23,24)25)16-7-8-27-20-17(16)9-14(3)28-20/h5-10,13H,11-12,26H2,1-4H3,(H,27,28)/t21-/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-amine?
(2S)-2,4-dimethyl-1-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-amine has a molecular weight of 405.46 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 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-amine is sourced from PubChem (CID 135282894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).