1-[6-(2-fluoro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide

C25H24FN5O2 — CID 118696876

IUPAC1-[6-(2-fluoro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide
SMILESCOc1ccc(-c2cc3c(N4CC(C(=O)NCc5ccc(C)cc5)C4)ncnn3c2)c(F)c1
InChIInChI=1S/C25H24FN5O2/c1-16-3-5-17(6-4-16)11-27-25(32)19-12-30(13-19)24-23-9-18(14-31(23)29-15-28-24)21-8-7-20(33-2)10-22(21)26/h3-10,14-15,19H,11-13H2,1-2H3,(H,27,32)
InChIKeyMYDHQSQWHPNFRE-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.61
Rot. Bonds6

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

1-[6-(2-fluoro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide (PubChem CID 118696876) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is 1-[6-(2-fluoro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-(2-fluoro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide
PubChem CID118696876
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name1-[6-(2-fluoro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide
SMILESCOc1ccc(-c2cc3c(N4CC(C(=O)NCc5ccc(C)cc5)C4)ncnn3c2)c(F)c1
InChIInChI=1S/C25H24FN5O2/c1-16-3-5-17(6-4-16)11-27-25(32)19-12-30(13-19)24-23-9-18(14-31(23)29-15-28-24)21-8-7-20(33-2)10-22(21)26/h3-10,14-15,19H,11-13H2,1-2H3,(H,27,32)
InChIKeyMYDHQSQWHPNFRE-UHFFFAOYSA-N
XLogP3.61
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-(2,6-Difluoro-4-Methoxyphenyl)-1-(4-{4-[(3-Methyl-1h-Pyrazol-5-Yl)amino]pyrrolo[2,1-F][1,2,4]triazin-2-Yl}piperazin-1-Yl)ethanone
CID 49859752
7-(2-methoxyphenyl)-N-(4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 57402936
N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 57402938
2-[4-[4-[[7-(2-Methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]acetamide
CID 57403118
4-(Azetidin-1-yl)-5-[5-(2-fluoro-4-methoxyphenyl)-1-methylpyrazol-4-yl]-7-methylimidazo[5,1-f][1,2,4]triazine
CID 68181996
N-cyclopropyl-4-[6-[difluoro-(4-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735440
N-Cyclopropyl-4-{6-[1-(3-fluoro-4-methoxyphenyl)ethenyl]-8-[(3, 3,3-trifluoropropyl)amino]imidazo[1, 2-b]pyridazin-3-yl}-2-methylbenzamide
CID 71737355
3-{3-Benzyl-3H-imidazo[4,5-B]pyridin-2-YL}-N-[(4-methoxyphenyl)methyl]propanamide
CID 16009052
N-[[4-[5-[[3-(aminomethyl)azetidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 21081514
Azetidin-2-yl-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]methanone
CID 46852202
2-(4-methoxyphenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 53320947
2-Amino-1-(4-{3-methoxy-4-[7-(2-methoxy-phenyl)-pyrrolo[2,1-f][1,2,4]triazin-2-ylamino]-phenyl}-piperidin-1-yl)-2-methyl-propan-1-one
CID 56945615

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-fluoro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide?
The IUPAC name of 1-[6-(2-fluoro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide (CID 118696876) is 1-[6-(2-fluoro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide.
What is the SMILES notation for 1-[6-(2-fluoro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide?
The canonical SMILES for 1-[6-(2-fluoro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide is COc1ccc(-c2cc3c(N4CC(C(=O)NCc5ccc(C)cc5)C4)ncnn3c2)c(F)c1.
What is the InChIKey of 1-[6-(2-fluoro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide?
The InChIKey is MYDHQSQWHPNFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-16-3-5-17(6-4-16)11-27-25(32)19-12-30(13-19)24-23-9-18(14-31(23)29-15-28-24)21-8-7-20(33-2)10-22(21)26/h3-10,14-15,19H,11-13H2,1-2H3,(H,27,32).
What are the key properties of 1-[6-(2-fluoro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide?
1-[6-(2-fluoro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide has a molecular weight of 445.50 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-fluoro-4-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide is sourced from PubChem (CID 118696876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).