3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide

C25H20N6O3 — CID 10389147

IUPAC3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide
SMILESCc1ccc(C(=O)Nc2ccon2)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12
InChIInChI=1S/C25H20N6O3/c1-15-8-9-18(25(33)29-21-10-11-34-30-21)12-20(15)28-24-22-16(2)19(13-31(22)27-14-26-24)23(32)17-6-4-3-5-7-17/h3-14H,1-2H3,(H,26,27,28)(H,29,30,33)
InChIKeyPUPIGQPOXQQOPV-UHFFFAOYSA-N
MW452.47 g/mol
LogP4.56
Rot. Bonds6

About 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide

3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide (PubChem CID 10389147) has the molecular formula C25H20N6O3 and a molecular weight of 452.47 g/mol. Its IUPAC name is 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide.

Molecular Properties

Compound Name3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide
PubChem CID10389147
Molecular FormulaC25H20N6O3
Molecular Weight452.47 g/mol
Exact Mass452.16
IUPAC Name3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide
SMILESCc1ccc(C(=O)Nc2ccon2)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12
InChIInChI=1S/C25H20N6O3/c1-15-8-9-18(25(33)29-21-10-11-34-30-21)12-20(15)28-24-22-16(2)19(13-31(22)27-14-26-24)23(32)17-6-4-3-5-7-17/h3-14H,1-2H3,(H,26,27,28)(H,29,30,33)
InChIKeyPUPIGQPOXQQOPV-UHFFFAOYSA-N
XLogP4.56
TPSA114.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide?
The IUPAC name of 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide (CID 10389147) is 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide.
What is the SMILES notation for 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide?
The canonical SMILES for 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide is Cc1ccc(C(=O)Nc2ccon2)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12.
What is the InChIKey of 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide?
The InChIKey is PUPIGQPOXQQOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O3/c1-15-8-9-18(25(33)29-21-10-11-34-30-21)12-20(15)28-24-22-16(2)19(13-31(22)27-14-26-24)23(32)17-6-4-3-5-7-17/h3-14H,1-2H3,(H,26,27,28)(H,29,30,33).
What are the key properties of 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide?
3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide has a molecular weight of 452.47 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-4-methyl-N-(1,2-oxazol-3-yl)benzamide is sourced from PubChem (CID 10389147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).