2-[[5-(2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-7-(4-fluoro-2-methoxyphenyl)-N,N-dimethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C26H27FN8O2 — CID 166563028

IUPAC2-[[5-(2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-7-(4-fluoro-2-methoxyphenyl)-N,N-dimethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCOc1cc(F)ccc1-c1c(C(=O)N(C)C)cc2cnc(Nc3ccc(N4CC5(CNC5)C4)cn3)nn12
InChIInChI=1S/C26H27FN8O2/c1-33(2)24(36)20-9-18-11-30-25(32-35(18)23(20)19-6-4-16(27)8-21(19)37-3)31-22-7-5-17(10-29-22)34-14-26(15-34)12-28-13-26/h4-11,28H,12-15H2,1-3H3,(H,29,31,32)
InChIKeySBFCNMNJDUTZGG-UHFFFAOYSA-N
MW502.55 g/mol
LogP2.79
Rot. Bonds6

About 2-[[5-(2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-7-(4-fluoro-2-methoxyphenyl)-N,N-dimethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

2-[[5-(2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-7-(4-fluoro-2-methoxyphenyl)-N,N-dimethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 166563028) has the molecular formula C26H27FN8O2 and a molecular weight of 502.55 g/mol. Its IUPAC name is 2-[[5-(2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-7-(4-fluoro-2-methoxyphenyl)-N,N-dimethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound Name2-[[5-(2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-7-(4-fluoro-2-methoxyphenyl)-N,N-dimethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
PubChem CID166563028
Molecular FormulaC26H27FN8O2
Molecular Weight502.55 g/mol
Exact Mass502.22
IUPAC Name2-[[5-(2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-7-(4-fluoro-2-methoxyphenyl)-N,N-dimethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCOc1cc(F)ccc1-c1c(C(=O)N(C)C)cc2cnc(Nc3ccc(N4CC5(CNC5)C4)cn3)nn12
InChIInChI=1S/C26H27FN8O2/c1-33(2)24(36)20-9-18-11-30-25(32-35(18)23(20)19-6-4-16(27)8-21(19)37-3)31-22-7-5-17(10-29-22)34-14-26(15-34)12-28-13-26/h4-11,28H,12-15H2,1-3H3,(H,29,31,32)
InChIKeySBFCNMNJDUTZGG-UHFFFAOYSA-N
XLogP2.79
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[5-(2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-7-(4-fluoro-2-methoxyphenyl)-N,N-dimethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-7-(4-fluoro-2-methoxyphenyl)-N,N-dimethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The IUPAC name of 2-[[5-(2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-7-(4-fluoro-2-methoxyphenyl)-N,N-dimethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 166563028) is 2-[[5-(2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-7-(4-fluoro-2-methoxyphenyl)-N,N-dimethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for 2-[[5-(2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-7-(4-fluoro-2-methoxyphenyl)-N,N-dimethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The canonical SMILES for 2-[[5-(2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-7-(4-fluoro-2-methoxyphenyl)-N,N-dimethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is COc1cc(F)ccc1-c1c(C(=O)N(C)C)cc2cnc(Nc3ccc(N4CC5(CNC5)C4)cn3)nn12.
What is the InChIKey of 2-[[5-(2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-7-(4-fluoro-2-methoxyphenyl)-N,N-dimethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The InChIKey is SBFCNMNJDUTZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN8O2/c1-33(2)24(36)20-9-18-11-30-25(32-35(18)23(20)19-6-4-16(27)8-21(19)37-3)31-22-7-5-17(10-29-22)34-14-26(15-34)12-28-13-26/h4-11,28H,12-15H2,1-3H3,(H,29,31,32).
What are the key properties of 2-[[5-(2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-7-(4-fluoro-2-methoxyphenyl)-N,N-dimethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
2-[[5-(2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-7-(4-fluoro-2-methoxyphenyl)-N,N-dimethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 502.55 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-7-(4-fluoro-2-methoxyphenyl)-N,N-dimethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 166563028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).