3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C18H19F3N8O2 — CID 71549117

IUPAC3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCC(C)[C@@H](Nc1cnnc(-c2c[nH]c3ncc(C(N)=O)cc23)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C18H19F3N8O2/c1-8(2)13(17(31)25-7-18(19,20)21)27-12-6-26-29-16(28-12)11-5-24-15-10(11)3-9(4-23-15)14(22)30/h3-6,8,13H,7H2,1-2H3,(H2,22,30)(H,23,24)(H,25,31)(H,27,28,29)/t13-/m1/s1
InChIKeyDIQUSBRSKPBFHX-CYBMUJFWSA-N
MW436.40 g/mol
LogP1.63
Rot. Bonds7

About 3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 71549117) has the molecular formula C18H19F3N8O2 and a molecular weight of 436.40 g/mol. Its IUPAC name is 3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID71549117
Molecular FormulaC18H19F3N8O2
Molecular Weight436.40 g/mol
Exact Mass436.16
IUPAC Name3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCC(C)[C@@H](Nc1cnnc(-c2c[nH]c3ncc(C(N)=O)cc23)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C18H19F3N8O2/c1-8(2)13(17(31)25-7-18(19,20)21)27-12-6-26-29-16(28-12)11-5-24-15-10(11)3-9(4-23-15)14(22)30/h3-6,8,13H,7H2,1-2H3,(H2,22,30)(H,23,24)(H,25,31)(H,27,28,29)/t13-/m1/s1
InChIKeyDIQUSBRSKPBFHX-CYBMUJFWSA-N
XLogP1.63
TPSA151.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 71549117) is 3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is CC(C)[C@@H](Nc1cnnc(-c2c[nH]c3ncc(C(N)=O)cc23)n1)C(=O)NCC(F)(F)F.
What is the InChIKey of 3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is DIQUSBRSKPBFHX-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19F3N8O2/c1-8(2)13(17(31)25-7-18(19,20)21)27-12-6-26-29-16(28-12)11-5-24-15-10(11)3-9(4-23-15)14(22)30/h3-6,8,13H,7H2,1-2H3,(H2,22,30)(H,23,24)(H,25,31)(H,27,28,29)/t13-/m1/s1.
What are the key properties of 3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 436.40 g/mol, XLogP of 1.63, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-1,2,4-triazin-3-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 71549117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).