1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(5-methylthiophen-2-yl)methyl]azetidine-3-carboxamide

C20H21N7OS — CID 118696811

IUPAC1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(5-methylthiophen-2-yl)methyl]azetidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CN(c3ncnn4cc(-c5cnn(C)c5)cc34)C2)s1
InChIInChI=1S/C20H21N7OS/c1-13-3-4-17(29-13)7-21-20(28)16-9-26(10-16)19-18-5-14(11-27(18)24-12-22-19)15-6-23-25(2)8-15/h3-6,8,11-12,16H,7,9-10H2,1-2H3,(H,21,28)
InChIKeyBMEASMUMCQCWAV-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-[(5-methylthiophen-2-yl)methyl]azetidine-3-carboxamide

1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(5-methylthiophen-2-yl)methyl]azetidine-3-carboxamide (PubChem CID 118696811) 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-[(5-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-[(5-methylthiophen-2-yl)methyl]azetidine-3-carboxamide
PubChem CID118696811
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-[(5-methylthiophen-2-yl)methyl]azetidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CN(c3ncnn4cc(-c5cnn(C)c5)cc34)C2)s1
InChIInChI=1S/C20H21N7OS/c1-13-3-4-17(29-13)7-21-20(28)16-9-26(10-16)19-18-5-14(11-27(18)24-12-22-19)15-6-23-25(2)8-15/h3-6,8,11-12,16H,7,9-10H2,1-2H3,(H,21,28)
InChIKeyBMEASMUMCQCWAV-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-[(5-methylthiophen-2-yl)methyl]azetidine-3-carboxamide with MolForge

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Related Compounds

5-butyl-N-[(3-methylimidazol-4-yl)methyl]-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
CID 72165163
5-(5-ethyl-2-thienyl)-N-[1-(4-methylbenzyl)-1H-pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1000253
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-[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
N-[(2-fluoro-4-methylphenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118696824
US10100058, Example 153
CID 134539938
5-(5-ethylthiophen-2-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1000338
1,8-Dimethyl-5-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-3-thiophen-2-yl-6,8-dihydro-1H-pyrazolo[3,4-b][1,4]diazepin-7-one
CID 10096132

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-[(5-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-[(5-methylthiophen-2-yl)methyl]azetidine-3-carboxamide (CID 118696811) is 1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(5-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-[(5-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-[(5-methylthiophen-2-yl)methyl]azetidine-3-carboxamide is Cc1ccc(CNC(=O)C2CN(c3ncnn4cc(-c5cnn(C)c5)cc34)C2)s1.
What is the InChIKey of 1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(5-methylthiophen-2-yl)methyl]azetidine-3-carboxamide?
The InChIKey is BMEASMUMCQCWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7OS/c1-13-3-4-17(29-13)7-21-20(28)16-9-26(10-16)19-18-5-14(11-27(18)24-12-22-19)15-6-23-25(2)8-15/h3-6,8,11-12,16H,7,9-10H2,1-2H3,(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-[(5-methylthiophen-2-yl)methyl]azetidine-3-carboxamide?
1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(5-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-[(5-methylthiophen-2-yl)methyl]azetidine-3-carboxamide is sourced from PubChem (CID 118696811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).