1-[6-[[5-[3-(2,2-difluoroethyl)-2-methyl-3H-indol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-azaspiro[3.3]heptan-1-yl]ethanone

C26H28F2N6O2 — CID 170641870

IUPAC1-[6-[[5-[3-(2,2-difluoroethyl)-2-methyl-3H-indol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-azaspiro[3.3]heptan-1-yl]ethanone
SMILESCOc1nc(NC2CC3(CCN3C(C)=O)C2)nn2ccc(-c3ccc4c(c3)C(CC(F)F)C(C)=N4)c12
InChIInChI=1S/C26H28F2N6O2/c1-14-19(11-22(27)28)20-10-16(4-5-21(20)29-14)18-6-8-34-23(18)24(36-3)31-25(32-34)30-17-12-26(13-17)7-9-33(26)15(2)35/h4-6,8,10,17,19,22H,7,9,11-13H2,1-3H3,(H,30,32)
InChIKeyREUAJFRRERPAJN-UHFFFAOYSA-N
MW494.55 g/mol
LogP4.82
Rot. Bonds6

About 1-[6-[[5-[3-(2,2-difluoroethyl)-2-methyl-3H-indol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-azaspiro[3.3]heptan-1-yl]ethanone

1-[6-[[5-[3-(2,2-difluoroethyl)-2-methyl-3H-indol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-azaspiro[3.3]heptan-1-yl]ethanone (PubChem CID 170641870) has the molecular formula C26H28F2N6O2 and a molecular weight of 494.55 g/mol. Its IUPAC name is 1-[6-[[5-[3-(2,2-difluoroethyl)-2-methyl-3H-indol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-azaspiro[3.3]heptan-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-[[5-[3-(2,2-difluoroethyl)-2-methyl-3H-indol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-azaspiro[3.3]heptan-1-yl]ethanone
PubChem CID170641870
Molecular FormulaC26H28F2N6O2
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Name1-[6-[[5-[3-(2,2-difluoroethyl)-2-methyl-3H-indol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-azaspiro[3.3]heptan-1-yl]ethanone
SMILESCOc1nc(NC2CC3(CCN3C(C)=O)C2)nn2ccc(-c3ccc4c(c3)C(CC(F)F)C(C)=N4)c12
InChIInChI=1S/C26H28F2N6O2/c1-14-19(11-22(27)28)20-10-16(4-5-21(20)29-14)18-6-8-34-23(18)24(36-3)31-25(32-34)30-17-12-26(13-17)7-9-33(26)15(2)35/h4-6,8,10,17,19,22H,7,9,11-13H2,1-3H3,(H,30,32)
InChIKeyREUAJFRRERPAJN-UHFFFAOYSA-N
XLogP4.82
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[6-[[5-[3-(2,2-difluoroethyl)-2-methyl-3H-indol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-azaspiro[3.3]heptan-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[5-[3-(2,2-difluoroethyl)-2-methyl-3H-indol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-azaspiro[3.3]heptan-1-yl]ethanone?
The IUPAC name of 1-[6-[[5-[3-(2,2-difluoroethyl)-2-methyl-3H-indol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-azaspiro[3.3]heptan-1-yl]ethanone (CID 170641870) is 1-[6-[[5-[3-(2,2-difluoroethyl)-2-methyl-3H-indol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-azaspiro[3.3]heptan-1-yl]ethanone.
What is the SMILES notation for 1-[6-[[5-[3-(2,2-difluoroethyl)-2-methyl-3H-indol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-azaspiro[3.3]heptan-1-yl]ethanone?
The canonical SMILES for 1-[6-[[5-[3-(2,2-difluoroethyl)-2-methyl-3H-indol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-azaspiro[3.3]heptan-1-yl]ethanone is COc1nc(NC2CC3(CCN3C(C)=O)C2)nn2ccc(-c3ccc4c(c3)C(CC(F)F)C(C)=N4)c12.
What is the InChIKey of 1-[6-[[5-[3-(2,2-difluoroethyl)-2-methyl-3H-indol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-azaspiro[3.3]heptan-1-yl]ethanone?
The InChIKey is REUAJFRRERPAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O2/c1-14-19(11-22(27)28)20-10-16(4-5-21(20)29-14)18-6-8-34-23(18)24(36-3)31-25(32-34)30-17-12-26(13-17)7-9-33(26)15(2)35/h4-6,8,10,17,19,22H,7,9,11-13H2,1-3H3,(H,30,32).
What are the key properties of 1-[6-[[5-[3-(2,2-difluoroethyl)-2-methyl-3H-indol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-azaspiro[3.3]heptan-1-yl]ethanone?
1-[6-[[5-[3-(2,2-difluoroethyl)-2-methyl-3H-indol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-azaspiro[3.3]heptan-1-yl]ethanone has a molecular weight of 494.55 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[5-[3-(2,2-difluoroethyl)-2-methyl-3H-indol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-azaspiro[3.3]heptan-1-yl]ethanone is sourced from PubChem (CID 170641870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).