methyl 3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C20H21F3N6O3 — CID 54576476

IUPACmethyl 3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2[nH]cc(-c3cncc(N[C@@H](C(=O)NCC(F)(F)F)C(C)C)n3)c2c1
InChIInChI=1S/C20H21F3N6O3/c1-10(2)16(18(30)27-9-20(21,22)23)29-15-8-24-7-14(28-15)13-6-26-17-12(13)4-11(5-25-17)19(31)32-3/h4-8,10,16H,9H2,1-3H3,(H,25,26)(H,27,30)(H,28,29)/t16-/m1/s1
InChIKeyZDZZQUIIINATTD-MRXNPFEDSA-N
MW450.42 g/mol
LogP2.92
Rot. Bonds7

About methyl 3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

methyl 3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 54576476) has the molecular formula C20H21F3N6O3 and a molecular weight of 450.42 g/mol. Its IUPAC name is methyl 3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID54576476
Molecular FormulaC20H21F3N6O3
Molecular Weight450.42 g/mol
Exact Mass450.16
IUPAC Namemethyl 3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2[nH]cc(-c3cncc(N[C@@H](C(=O)NCC(F)(F)F)C(C)C)n3)c2c1
InChIInChI=1S/C20H21F3N6O3/c1-10(2)16(18(30)27-9-20(21,22)23)29-15-8-24-7-14(28-15)13-6-26-17-12(13)4-11(5-25-17)19(31)32-3/h4-8,10,16H,9H2,1-3H3,(H,25,26)(H,27,30)(H,28,29)/t16-/m1/s1
InChIKeyZDZZQUIIINATTD-MRXNPFEDSA-N
XLogP2.92
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of methyl 3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 54576476) is methyl 3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is COC(=O)c1cnc2[nH]cc(-c3cncc(N[C@@H](C(=O)NCC(F)(F)F)C(C)C)n3)c2c1.
What is the InChIKey of methyl 3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is ZDZZQUIIINATTD-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21F3N6O3/c1-10(2)16(18(30)27-9-20(21,22)23)29-15-8-24-7-14(28-15)13-6-26-17-12(13)4-11(5-25-17)19(31)32-3/h4-8,10,16H,9H2,1-3H3,(H,25,26)(H,27,30)(H,28,29)/t16-/m1/s1.
What are the key properties of methyl 3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
methyl 3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 450.42 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 54576476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).