4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C23H23N7O3 — CID 10114460

IUPAC4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)NCc4ccccn4)c(C)c23)c1
InChIInChI=1S/C23H23N7O3/c1-14-7-8-16(22(31)29-33-3)10-19(14)28-21-20-15(2)18(12-30(20)27-13-26-21)23(32)25-11-17-6-4-5-9-24-17/h4-10,12-13H,11H2,1-3H3,(H,25,32)(H,29,31)(H,26,27,28)
InChIKeyGDOSRZXBGAPVRD-UHFFFAOYSA-N
MW445.48 g/mol
LogP2.71
Rot. Bonds7

About 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 10114460) has the molecular formula C23H23N7O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound Name4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
PubChem CID10114460
Molecular FormulaC23H23N7O3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC Name4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)NCc4ccccn4)c(C)c23)c1
InChIInChI=1S/C23H23N7O3/c1-14-7-8-16(22(31)29-33-3)10-19(14)28-21-20-15(2)18(12-30(20)27-13-26-21)23(32)25-11-17-6-4-5-9-24-17/h4-10,12-13H,11H2,1-3H3,(H,25,32)(H,29,31)(H,26,27,28)
InChIKeyGDOSRZXBGAPVRD-UHFFFAOYSA-N
XLogP2.71
TPSA122.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The IUPAC name of 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 10114460) is 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The canonical SMILES for 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)NCc4ccccn4)c(C)c23)c1.
What is the InChIKey of 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The InChIKey is GDOSRZXBGAPVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3/c1-14-7-8-16(22(31)29-33-3)10-19(14)28-21-20-15(2)18(12-30(20)27-13-26-21)23(32)25-11-17-6-4-5-9-24-17/h4-10,12-13H,11H2,1-3H3,(H,25,32)(H,29,31)(H,26,27,28).
What are the key properties of 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 445.48 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 10114460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).