N-ethyl-4-[5-[hydroxy(methyl)carbamoyl]-2-methylanilino]-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C19H19F3N6O3 — CID 87853260

IUPACN-ethyl-4-[5-[hydroxy(methyl)carbamoyl]-2-methylanilino]-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)N(C)O)ccc3C)c2c1C(F)(F)F
InChIInChI=1S/C19H19F3N6O3/c1-4-23-17(29)12-8-28-15(14(12)19(20,21)22)16(24-9-25-28)26-13-7-11(6-5-10(13)2)18(30)27(3)31/h5-9,31H,4H2,1-3H3,(H,23,29)(H,24,25,26)
InChIKeyWAWUCRKZQUXSQM-UHFFFAOYSA-N
MW436.39 g/mol
LogP3.01
Rot. Bonds5

About N-ethyl-4-[5-[hydroxy(methyl)carbamoyl]-2-methylanilino]-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

N-ethyl-4-[5-[hydroxy(methyl)carbamoyl]-2-methylanilino]-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 87853260) has the molecular formula C19H19F3N6O3 and a molecular weight of 436.39 g/mol. Its IUPAC name is N-ethyl-4-[5-[hydroxy(methyl)carbamoyl]-2-methylanilino]-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[5-[hydroxy(methyl)carbamoyl]-2-methylanilino]-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
PubChem CID87853260
Molecular FormulaC19H19F3N6O3
Molecular Weight436.39 g/mol
Exact Mass436.15
IUPAC NameN-ethyl-4-[5-[hydroxy(methyl)carbamoyl]-2-methylanilino]-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)N(C)O)ccc3C)c2c1C(F)(F)F
InChIInChI=1S/C19H19F3N6O3/c1-4-23-17(29)12-8-28-15(14(12)19(20,21)22)16(24-9-25-28)26-13-7-11(6-5-10(13)2)18(30)27(3)31/h5-9,31H,4H2,1-3H3,(H,23,29)(H,24,25,26)
InChIKeyWAWUCRKZQUXSQM-UHFFFAOYSA-N
XLogP3.01
TPSA111.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[5-[hydroxy(methyl)carbamoyl]-2-methylanilino]-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The IUPAC name of N-ethyl-4-[5-[hydroxy(methyl)carbamoyl]-2-methylanilino]-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 87853260) is N-ethyl-4-[5-[hydroxy(methyl)carbamoyl]-2-methylanilino]-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for N-ethyl-4-[5-[hydroxy(methyl)carbamoyl]-2-methylanilino]-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The canonical SMILES for N-ethyl-4-[5-[hydroxy(methyl)carbamoyl]-2-methylanilino]-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)N(C)O)ccc3C)c2c1C(F)(F)F.
What is the InChIKey of N-ethyl-4-[5-[hydroxy(methyl)carbamoyl]-2-methylanilino]-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The InChIKey is WAWUCRKZQUXSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O3/c1-4-23-17(29)12-8-28-15(14(12)19(20,21)22)16(24-9-25-28)26-13-7-11(6-5-10(13)2)18(30)27(3)31/h5-9,31H,4H2,1-3H3,(H,23,29)(H,24,25,26).
What are the key properties of N-ethyl-4-[5-[hydroxy(methyl)carbamoyl]-2-methylanilino]-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
N-ethyl-4-[5-[hydroxy(methyl)carbamoyl]-2-methylanilino]-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 436.39 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[5-[hydroxy(methyl)carbamoyl]-2-methylanilino]-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 87853260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).