1-[7-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyrazin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone

C24H27F2N9O — CID 169277863

IUPAC1-[7-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyrazin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone
SMILESCC(=O)N1CC2(CCC(Nc3ncc4c(-c5cnc6nc(C)n(CC(F)F)c6n5)ccn4n3)CC2)C1
InChIInChI=1S/C24H27F2N9O/c1-14-29-21-22(34(14)11-20(25)26)31-18(9-27-21)17-5-8-35-19(17)10-28-23(32-35)30-16-3-6-24(7-4-16)12-33(13-24)15(2)36/h5,8-10,16,20H,3-4,6-7,11-13H2,1-2H3,(H,30,32)
InChIKeyWPTZBSBFASADEQ-UHFFFAOYSA-N
MW495.54 g/mol
LogP3.31
Rot. Bonds5

About 1-[7-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyrazin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone

1-[7-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyrazin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone (PubChem CID 169277863) has the molecular formula C24H27F2N9O and a molecular weight of 495.54 g/mol. Its IUPAC name is 1-[7-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyrazin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone.

Molecular Properties

Compound Name1-[7-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyrazin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone
PubChem CID169277863
Molecular FormulaC24H27F2N9O
Molecular Weight495.54 g/mol
Exact Mass495.23
IUPAC Name1-[7-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyrazin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone
SMILESCC(=O)N1CC2(CCC(Nc3ncc4c(-c5cnc6nc(C)n(CC(F)F)c6n5)ccn4n3)CC2)C1
InChIInChI=1S/C24H27F2N9O/c1-14-29-21-22(34(14)11-20(25)26)31-18(9-27-21)17-5-8-35-19(17)10-28-23(32-35)30-16-3-6-24(7-4-16)12-33(13-24)15(2)36/h5,8-10,16,20H,3-4,6-7,11-13H2,1-2H3,(H,30,32)
InChIKeyWPTZBSBFASADEQ-UHFFFAOYSA-N
XLogP3.31
TPSA106.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[7-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyrazin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyrazin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone?
The IUPAC name of 1-[7-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyrazin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone (CID 169277863) is 1-[7-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyrazin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone.
What is the SMILES notation for 1-[7-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyrazin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone?
The canonical SMILES for 1-[7-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyrazin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone is CC(=O)N1CC2(CCC(Nc3ncc4c(-c5cnc6nc(C)n(CC(F)F)c6n5)ccn4n3)CC2)C1.
What is the InChIKey of 1-[7-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyrazin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone?
The InChIKey is WPTZBSBFASADEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N9O/c1-14-29-21-22(34(14)11-20(25)26)31-18(9-27-21)17-5-8-35-19(17)10-28-23(32-35)30-16-3-6-24(7-4-16)12-33(13-24)15(2)36/h5,8-10,16,20H,3-4,6-7,11-13H2,1-2H3,(H,30,32).
What are the key properties of 1-[7-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyrazin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone?
1-[7-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyrazin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone has a molecular weight of 495.54 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyrazin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-azaspiro[3.5]nonan-2-yl]ethanone is sourced from PubChem (CID 169277863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).