1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylthiophen-2-yl)methyl]azetidine-3-carboxamide

C20H21N7OS — CID 118696809

IUPAC1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylthiophen-2-yl)methyl]azetidine-3-carboxamide
SMILESCc1csc(CNC(=O)C2CN(c3ncnn4cc(-c5cnn(C)c5)cc34)C2)c1
InChIInChI=1S/C20H21N7OS/c1-13-3-17(29-11-13)6-21-20(28)16-8-26(9-16)19-18-4-14(10-27(18)24-12-22-19)15-5-23-25(2)7-15/h3-5,7,10-12,16H,6,8-9H2,1-2H3,(H,21,28)
InChIKeyOAINPUNFJISKJF-UHFFFAOYSA-N
MW407.50 g/mol
LogP2.25
Rot. Bonds5

About 1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylthiophen-2-yl)methyl]azetidine-3-carboxamide

1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylthiophen-2-yl)methyl]azetidine-3-carboxamide (PubChem CID 118696809) has the molecular formula C20H21N7OS and a molecular weight of 407.50 g/mol. Its IUPAC name is 1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylthiophen-2-yl)methyl]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylthiophen-2-yl)methyl]azetidine-3-carboxamide
PubChem CID118696809
Molecular FormulaC20H21N7OS
Molecular Weight407.50 g/mol
Exact Mass407.15
IUPAC Name1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylthiophen-2-yl)methyl]azetidine-3-carboxamide
SMILESCc1csc(CNC(=O)C2CN(c3ncnn4cc(-c5cnn(C)c5)cc34)C2)c1
InChIInChI=1S/C20H21N7OS/c1-13-3-17(29-11-13)6-21-20(28)16-8-26(9-16)19-18-4-14(10-27(18)24-12-22-19)15-5-23-25(2)7-15/h3-5,7,10-12,16H,6,8-9H2,1-2H3,(H,21,28)
InChIKeyOAINPUNFJISKJF-UHFFFAOYSA-N
XLogP2.25
TPSA80.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylthiophen-2-yl)methyl]azetidine-3-carboxamide with MolForge

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Related Compounds

US10100058, Example 108
CID 134539513
US10100058, Example 4
CID 134539764
US10100058, Example 228
CID 134540119
5-butyl-N-[(3-methylimidazol-4-yl)methyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
CID 72165163
2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 59503744
4-[6-(1-methylimidazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 59603981
5-butyl-N-[(2,3-dimethylimidazol-4-yl)methyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
CID 60207843
N-ethyl-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
CID 68777548
N-[3-[6-(2-thienyl)imidazo [1,2-b]pyridazin-3-yl]phenyl] acetamide
CID 126673008
US10100058, Example 1
CID 134539527
US10100058, Example 36
CID 134539804
N-[(3R)-1-[2,6-dimethyl-3-(2-thienyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
CID 135217169

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylthiophen-2-yl)methyl]azetidine-3-carboxamide?
The IUPAC name of 1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylthiophen-2-yl)methyl]azetidine-3-carboxamide (CID 118696809) is 1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylthiophen-2-yl)methyl]azetidine-3-carboxamide.
What is the SMILES notation for 1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylthiophen-2-yl)methyl]azetidine-3-carboxamide?
The canonical SMILES for 1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylthiophen-2-yl)methyl]azetidine-3-carboxamide is Cc1csc(CNC(=O)C2CN(c3ncnn4cc(-c5cnn(C)c5)cc34)C2)c1.
What is the InChIKey of 1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylthiophen-2-yl)methyl]azetidine-3-carboxamide?
The InChIKey is OAINPUNFJISKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7OS/c1-13-3-17(29-11-13)6-21-20(28)16-8-26(9-16)19-18-4-14(10-27(18)24-12-22-19)15-5-23-25(2)7-15/h3-5,7,10-12,16H,6,8-9H2,1-2H3,(H,21,28).
What are the key properties of 1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylthiophen-2-yl)methyl]azetidine-3-carboxamide?
1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylthiophen-2-yl)methyl]azetidine-3-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylthiophen-2-yl)methyl]azetidine-3-carboxamide is sourced from PubChem (CID 118696809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).