2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydro-1,3,5-triazin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide

C16H17F4N7O — CID 118650793

IUPAC2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydro-1,3,5-triazin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(C)(NC1N=CNC(c2c[nH]c3ncc(F)cc23)=N1)C(=O)NCC(F)(F)F
InChIInChI=1S/C16H17F4N7O/c1-15(2,13(28)23-6-16(18,19)20)27-14-25-7-24-12(26-14)10-5-22-11-9(10)3-8(17)4-21-11/h3-5,7,14,27H,6H2,1-2H3,(H,21,22)(H,23,28)(H,24,25,26)
InChIKeySWXVOWOPKGFIKE-UHFFFAOYSA-N
MW399.35 g/mol
LogP1.41
Rot. Bonds5

About 2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydro-1,3,5-triazin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide

2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydro-1,3,5-triazin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 118650793) has the molecular formula C16H17F4N7O and a molecular weight of 399.35 g/mol. Its IUPAC name is 2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydro-1,3,5-triazin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydro-1,3,5-triazin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID118650793
Molecular FormulaC16H17F4N7O
Molecular Weight399.35 g/mol
Exact Mass399.14
IUPAC Name2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydro-1,3,5-triazin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(C)(NC1N=CNC(c2c[nH]c3ncc(F)cc23)=N1)C(=O)NCC(F)(F)F
InChIInChI=1S/C16H17F4N7O/c1-15(2,13(28)23-6-16(18,19)20)27-14-25-7-24-12(26-14)10-5-22-11-9(10)3-8(17)4-21-11/h3-5,7,14,27H,6H2,1-2H3,(H,21,22)(H,23,28)(H,24,25,26)
InChIKeySWXVOWOPKGFIKE-UHFFFAOYSA-N
XLogP1.41
TPSA106.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydro-1,3,5-triazin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydro-1,3,5-triazin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydro-1,3,5-triazin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide (CID 118650793) is 2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydro-1,3,5-triazin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydro-1,3,5-triazin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydro-1,3,5-triazin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide is CC(C)(NC1N=CNC(c2c[nH]c3ncc(F)cc23)=N1)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydro-1,3,5-triazin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is SWXVOWOPKGFIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F4N7O/c1-15(2,13(28)23-6-16(18,19)20)27-14-25-7-24-12(26-14)10-5-22-11-9(10)3-8(17)4-21-11/h3-5,7,14,27H,6H2,1-2H3,(H,21,22)(H,23,28)(H,24,25,26).
What are the key properties of 2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydro-1,3,5-triazin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydro-1,3,5-triazin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 399.35 g/mol, XLogP of 1.41, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydro-1,3,5-triazin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 118650793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).