azetidin-1-yl-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]methanone

C21H17F2N7O — CID 126484250

IUPACazetidin-1-yl-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]methanone
SMILESO=C(c1cnccc1Nc1nc(-c2cccc(C(F)F)n2)nn2cccc12)N1CCC1
InChIInChI=1S/C21H17F2N7O/c22-18(23)15-4-1-5-16(25-15)19-27-20(17-6-2-11-30(17)28-19)26-14-7-8-24-12-13(14)21(31)29-9-3-10-29/h1-2,4-8,11-12,18H,3,9-10H2,(H,24,26,27,28)
InChIKeyDGTYEYRETGUTQA-UHFFFAOYSA-N
MW421.41 g/mol
LogP3.71
Rot. Bonds5

About azetidin-1-yl-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]methanone

azetidin-1-yl-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]methanone (PubChem CID 126484250) has the molecular formula C21H17F2N7O and a molecular weight of 421.41 g/mol. Its IUPAC name is azetidin-1-yl-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]methanone
PubChem CID126484250
Molecular FormulaC21H17F2N7O
Molecular Weight421.41 g/mol
Exact Mass421.15
IUPAC Nameazetidin-1-yl-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]methanone
SMILESO=C(c1cnccc1Nc1nc(-c2cccc(C(F)F)n2)nn2cccc12)N1CCC1
InChIInChI=1S/C21H17F2N7O/c22-18(23)15-4-1-5-16(25-15)19-27-20(17-6-2-11-30(17)28-19)26-14-7-8-24-12-13(14)21(31)29-9-3-10-29/h1-2,4-8,11-12,18H,3,9-10H2,(H,24,26,27,28)
InChIKeyDGTYEYRETGUTQA-UHFFFAOYSA-N
XLogP3.71
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]methanone?
The IUPAC name of azetidin-1-yl-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]methanone (CID 126484250) is azetidin-1-yl-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]methanone.
What is the SMILES notation for azetidin-1-yl-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]methanone?
The canonical SMILES for azetidin-1-yl-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]methanone is O=C(c1cnccc1Nc1nc(-c2cccc(C(F)F)n2)nn2cccc12)N1CCC1.
What is the InChIKey of azetidin-1-yl-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]methanone?
The InChIKey is DGTYEYRETGUTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N7O/c22-18(23)15-4-1-5-16(25-15)19-27-20(17-6-2-11-30(17)28-19)26-14-7-8-24-12-13(14)21(31)29-9-3-10-29/h1-2,4-8,11-12,18H,3,9-10H2,(H,24,26,27,28).
What are the key properties of azetidin-1-yl-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]methanone?
azetidin-1-yl-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]methanone has a molecular weight of 421.41 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-pyridinyl]methanone is sourced from PubChem (CID 126484250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).