[3-[4-[[(2R)-2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl 4-ethyloctanoate

C29H39F3N6O3 — CID 171457577

IUPAC[3-[4-[[(2R)-2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl 4-ethyloctanoate
SMILESCCCCC(CC)CCC(=O)OCn1cc(-c2nccc(N[C@](C)(CC)C(=O)NCC(F)(F)F)n2)c2cccnc21
InChIInChI=1S/C29H39F3N6O3/c1-5-8-10-20(6-2)12-13-24(39)41-19-38-17-22(21-11-9-15-34-26(21)38)25-33-16-14-23(36-25)37-28(4,7-3)27(40)35-18-29(30,31)32/h9,11,14-17,20H,5-8,10,12-13,18-19H2,1-4H3,(H,35,40)(H,33,36,37)/t20?,28-/m1/s1
InChIKeyZTCGPJGCLQHHRM-VLEDXSGQSA-N
MW576.66 g/mol
LogP6.25
Rot. Bonds15

About [3-[4-[[(2R)-2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl 4-ethyloctanoate

[3-[4-[[(2R)-2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl 4-ethyloctanoate (PubChem CID 171457577) has the molecular formula C29H39F3N6O3 and a molecular weight of 576.66 g/mol. Its IUPAC name is [3-[4-[[(2R)-2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl 4-ethyloctanoate.

Molecular Properties

Compound Name[3-[4-[[(2R)-2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl 4-ethyloctanoate
PubChem CID171457577
Molecular FormulaC29H39F3N6O3
Molecular Weight576.66 g/mol
Exact Mass576.30
IUPAC Name[3-[4-[[(2R)-2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl 4-ethyloctanoate
SMILESCCCCC(CC)CCC(=O)OCn1cc(-c2nccc(N[C@](C)(CC)C(=O)NCC(F)(F)F)n2)c2cccnc21
InChIInChI=1S/C29H39F3N6O3/c1-5-8-10-20(6-2)12-13-24(39)41-19-38-17-22(21-11-9-15-34-26(21)38)25-33-16-14-23(36-25)37-28(4,7-3)27(40)35-18-29(30,31)32/h9,11,14-17,20H,5-8,10,12-13,18-19H2,1-4H3,(H,35,40)(H,33,36,37)/t20?,28-/m1/s1
InChIKeyZTCGPJGCLQHHRM-VLEDXSGQSA-N
XLogP6.25
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.66
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [3-[4-[[(2R)-2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl 4-ethyloctanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[4-[[(2R)-2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 171457504
(2R)-2-[[2-(1-tert-butylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 170192033
2-[[2-(2-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 123738401
(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide nitrate
CID 77107563
(2R)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-(trideuteriomethyl)-N-(2,2,2-trifluoroethyl)butanamide
CID 171382214
(5R)-1,1,1-trifluoro-5-methyl-5-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]heptan-4-one
CID 159276427
2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide
CID 158221112
(2S,3S,4S,5R,6S)-6-[2-amino-4-[[methyl-[2-[methyl-[3-[4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]pyrrolo[2,3-b]pyridine-1-carbonyl]amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 146385957
(3R)-2-N-(2,2-difluoroethyl)-3-methyl-3-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]pent-1-ene-2,3-diamine
CID 89343797
(2S)-2-[[2-(2-amino-3-pyridinyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
CID 162100090
(2S)-2-[[2-(2-amino-3-pyridinyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
CID 157277936
methyl 4-(2-ethylhexylamino)pyrimidine-2-carboxylate
CID 107816442

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[(2R)-2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl 4-ethyloctanoate?
The IUPAC name of [3-[4-[[(2R)-2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl 4-ethyloctanoate (CID 171457577) is [3-[4-[[(2R)-2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl 4-ethyloctanoate.
What is the SMILES notation for [3-[4-[[(2R)-2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl 4-ethyloctanoate?
The canonical SMILES for [3-[4-[[(2R)-2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl 4-ethyloctanoate is CCCCC(CC)CCC(=O)OCn1cc(-c2nccc(N[C@](C)(CC)C(=O)NCC(F)(F)F)n2)c2cccnc21.
What is the InChIKey of [3-[4-[[(2R)-2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl 4-ethyloctanoate?
The InChIKey is ZTCGPJGCLQHHRM-VLEDXSGQSA-N. The full InChI is InChI=1S/C29H39F3N6O3/c1-5-8-10-20(6-2)12-13-24(39)41-19-38-17-22(21-11-9-15-34-26(21)38)25-33-16-14-23(36-25)37-28(4,7-3)27(40)35-18-29(30,31)32/h9,11,14-17,20H,5-8,10,12-13,18-19H2,1-4H3,(H,35,40)(H,33,36,37)/t20?,28-/m1/s1.
What are the key properties of [3-[4-[[(2R)-2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl 4-ethyloctanoate?
[3-[4-[[(2R)-2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl 4-ethyloctanoate has a molecular weight of 576.66 g/mol, XLogP of 6.25, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[[(2R)-2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl 4-ethyloctanoate is sourced from PubChem (CID 171457577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).