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

C20H15F4N7O — CID 145236024

IUPACN-[3-(fluoromethyl)-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1nccc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)c1CF
InChIInChI=1S/C20H15F4N7O/c1-11(32)26-17-12(10-21)13(7-8-25-17)28-19-15-5-3-9-31(15)30-18(29-19)14-4-2-6-16(27-14)20(22,23)24/h2-9H,10H2,1H3,(H2,25,26,28,29,30,32)
InChIKeyBLNZZDLDUALAPQ-UHFFFAOYSA-N
MW445.38 g/mol
LogP4.38
Rot. Bonds5

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

N-[3-(fluoromethyl)-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide (PubChem CID 145236024) has the molecular formula C20H15F4N7O and a molecular weight of 445.38 g/mol. Its IUPAC name is N-[3-(fluoromethyl)-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[3-(fluoromethyl)-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide
PubChem CID145236024
Molecular FormulaC20H15F4N7O
Molecular Weight445.38 g/mol
Exact Mass445.13
IUPAC NameN-[3-(fluoromethyl)-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1nccc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)c1CF
InChIInChI=1S/C20H15F4N7O/c1-11(32)26-17-12(10-21)13(7-8-25-17)28-19-15-5-3-9-31(15)30-18(29-19)14-4-2-6-16(27-14)20(22,23)24/h2-9H,10H2,1H3,(H2,25,26,28,29,30,32)
InChIKeyBLNZZDLDUALAPQ-UHFFFAOYSA-N
XLogP4.38
TPSA97.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.38
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(fluoromethyl)-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide?
The IUPAC name of N-[3-(fluoromethyl)-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide (CID 145236024) is N-[3-(fluoromethyl)-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[3-(fluoromethyl)-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide?
The canonical SMILES for N-[3-(fluoromethyl)-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide is CC(=O)Nc1nccc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)c1CF.
What is the InChIKey of N-[3-(fluoromethyl)-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide?
The InChIKey is BLNZZDLDUALAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N7O/c1-11(32)26-17-12(10-21)13(7-8-25-17)28-19-15-5-3-9-31(15)30-18(29-19)14-4-2-6-16(27-14)20(22,23)24/h2-9H,10H2,1H3,(H2,25,26,28,29,30,32).
What are the key properties of N-[3-(fluoromethyl)-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide?
N-[3-(fluoromethyl)-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide has a molecular weight of 445.38 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(fluoromethyl)-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide is sourced from PubChem (CID 145236024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).