3-cyano-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide

C21H15F3N8O — CID 126484246

IUPAC3-cyano-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide
SMILESN#CCCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1
InChIInChI=1S/C21H15F3N8O/c22-21(23,24)16-6-1-4-14(28-16)19-30-20(15-5-3-11-32(15)31-19)27-13-8-10-26-17(12-13)29-18(33)7-2-9-25/h1,3-6,8,10-12H,2,7H2,(H2,26,27,29,30,31,33)
InChIKeyUYPSROSNWSLKNZ-UHFFFAOYSA-N
MW452.40 g/mol
LogP4.19
Rot. Bonds6

About 3-cyano-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide

3-cyano-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide (PubChem CID 126484246) has the molecular formula C21H15F3N8O and a molecular weight of 452.40 g/mol. Its IUPAC name is 3-cyano-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide.

Molecular Properties

Compound Name3-cyano-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide
PubChem CID126484246
Molecular FormulaC21H15F3N8O
Molecular Weight452.40 g/mol
Exact Mass452.13
IUPAC Name3-cyano-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide
SMILESN#CCCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1
InChIInChI=1S/C21H15F3N8O/c22-21(23,24)16-6-1-4-14(28-16)19-30-20(15-5-3-11-32(15)31-19)27-13-8-10-26-17(12-13)29-18(33)7-2-9-25/h1,3-6,8,10-12H,2,7H2,(H2,26,27,29,30,31,33)
InChIKeyUYPSROSNWSLKNZ-UHFFFAOYSA-N
XLogP4.19
TPSA120.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.40
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide?
The IUPAC name of 3-cyano-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide (CID 126484246) is 3-cyano-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide.
What is the SMILES notation for 3-cyano-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide?
The canonical SMILES for 3-cyano-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide is N#CCCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1.
What is the InChIKey of 3-cyano-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide?
The InChIKey is UYPSROSNWSLKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N8O/c22-21(23,24)16-6-1-4-14(28-16)19-30-20(15-5-3-11-32(15)31-19)27-13-8-10-26-17(12-13)29-18(33)7-2-9-25/h1,3-6,8,10-12H,2,7H2,(H2,26,27,29,30,31,33).
What are the key properties of 3-cyano-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide?
3-cyano-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide has a molecular weight of 452.40 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide is sourced from PubChem (CID 126484246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).