[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

C32H37F3N6O3 — CID 171457504

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 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC[C@@](C)(Nc1ccnc(-c2cn(COC(=O)C(C)c3ccc(CC(C)C)cc3)c3ncccc23)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C32H37F3N6O3/c1-6-31(5,30(43)38-18-32(33,34)35)40-26-13-15-36-27(39-26)25-17-41(28-24(25)8-7-14-37-28)19-44-29(42)21(4)23-11-9-22(10-12-23)16-20(2)3/h7-15,17,20-21H,6,16,18-19H2,1-5H3,(H,38,43)(H,36,39,40)/t21?,31-/m1/s1
InChIKeyFXFXUTBREKLCQJ-KOCNETHOSA-N
MW610.68 g/mol
LogP6.26
Rot. Bonds12

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 2-[4-(2-methylpropyl)phenyl]propanoate

[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 (PubChem CID 171457504) has the molecular formula C32H37F3N6O3 and a molecular weight of 610.68 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 2-[4-(2-methylpropyl)phenyl]propanoate.

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 2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID171457504
Molecular FormulaC32H37F3N6O3
Molecular Weight610.68 g/mol
Exact Mass610.29
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 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC[C@@](C)(Nc1ccnc(-c2cn(COC(=O)C(C)c3ccc(CC(C)C)cc3)c3ncccc23)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C32H37F3N6O3/c1-6-31(5,30(43)38-18-32(33,34)35)40-26-13-15-36-27(39-26)25-17-41(28-24(25)8-7-14-37-28)19-44-29(42)21(4)23-11-9-22(10-12-23)16-20(2)3/h7-15,17,20-21H,6,16,18-19H2,1-5H3,(H,38,43)(H,36,39,40)/t21?,31-/m1/s1
InChIKeyFXFXUTBREKLCQJ-KOCNETHOSA-N
XLogP6.26
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.68
LogP ≤ 56.26
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 2-[4-(2-methylpropyl)phenyl]propanoate with MolForge

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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 2-[4-(2-methylpropyl)phenyl]propanoate?
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 2-[4-(2-methylpropyl)phenyl]propanoate (CID 171457504) 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 2-[4-(2-methylpropyl)phenyl]propanoate.
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 2-[4-(2-methylpropyl)phenyl]propanoate?
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 2-[4-(2-methylpropyl)phenyl]propanoate is CC[C@@](C)(Nc1ccnc(-c2cn(COC(=O)C(C)c3ccc(CC(C)C)cc3)c3ncccc23)n1)C(=O)NCC(F)(F)F.
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 2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is FXFXUTBREKLCQJ-KOCNETHOSA-N. The full InChI is InChI=1S/C32H37F3N6O3/c1-6-31(5,30(43)38-18-32(33,34)35)40-26-13-15-36-27(39-26)25-17-41(28-24(25)8-7-14-37-28)19-44-29(42)21(4)23-11-9-22(10-12-23)16-20(2)3/h7-15,17,20-21H,6,16,18-19H2,1-5H3,(H,38,43)(H,36,39,40)/t21?,31-/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 2-[4-(2-methylpropyl)phenyl]propanoate?
[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 has a molecular weight of 610.68 g/mol, XLogP of 6.26, 12 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 2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 171457504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).