2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-6,8-dimethyl-1-oxopyrrolo[1,2-d][1,2,4]triazine-7-carboxamide

C27H28FN5O3 — CID 50838432

IUPAC2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-6,8-dimethyl-1-oxopyrrolo[1,2-d][1,2,4]triazine-7-carboxamide
SMILESCCc1cccc(C)c1NC(=O)Cn1ncn2c(C)c(C(=O)NCc3ccc(F)cc3)c(C)c2c1=O
InChIInChI=1S/C27H28FN5O3/c1-5-20-8-6-7-16(2)24(20)31-22(34)14-33-27(36)25-17(3)23(18(4)32(25)15-30-33)26(35)29-13-19-9-11-21(28)12-10-19/h6-12,15H,5,13-14H2,1-4H3,(H,29,35)(H,31,34)
InChIKeyPHEXFCVDFSONOC-UHFFFAOYSA-N
MW489.55 g/mol
LogP3.69
Rot. Bonds7

About 2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-6,8-dimethyl-1-oxopyrrolo[1,2-d][1,2,4]triazine-7-carboxamide

2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-6,8-dimethyl-1-oxopyrrolo[1,2-d][1,2,4]triazine-7-carboxamide (PubChem CID 50838432) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is 2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-6,8-dimethyl-1-oxopyrrolo[1,2-d][1,2,4]triazine-7-carboxamide.

Molecular Properties

Compound Name2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-6,8-dimethyl-1-oxopyrrolo[1,2-d][1,2,4]triazine-7-carboxamide
PubChem CID50838432
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-6,8-dimethyl-1-oxopyrrolo[1,2-d][1,2,4]triazine-7-carboxamide
SMILESCCc1cccc(C)c1NC(=O)Cn1ncn2c(C)c(C(=O)NCc3ccc(F)cc3)c(C)c2c1=O
InChIInChI=1S/C27H28FN5O3/c1-5-20-8-6-7-16(2)24(20)31-22(34)14-33-27(36)25-17(3)23(18(4)32(25)15-30-33)26(35)29-13-19-9-11-21(28)12-10-19/h6-12,15H,5,13-14H2,1-4H3,(H,29,35)(H,31,34)
InChIKeyPHEXFCVDFSONOC-UHFFFAOYSA-N
XLogP3.69
TPSA97.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(3-fluoroanilino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-6,8-dimethyl-1-oxopyrrolo[1,2-d][1,2,4]triazine-7-carboxamide
CID 50838370
2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-6,8-dimethyl-N-[(4-methylphenyl)methyl]-1-oxopyrrolo[1,2-d][1,2,4]triazine-7-carboxamide
CID 46393698
N-(2-ethyl-6-methylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]acetamide
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6,8-dimethyl-N-[(4-methylphenyl)methyl]-1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazine-7-carboxamide
CID 53367423
2-(2-ethyl-6-methylanilino)-N-[(4-fluorophenyl)methyl]-6-methylpyrimidine-4-carboxamide
CID 109328772
N-(2,6-dimethylphenyl)-2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
CID 29279274
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CID 37404317
2-[2-ethyl-6-[(4-fluorophenyl)methyl]-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 20974562
N-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-2-phenylacetamide
CID 112997001
2-chloro-N-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-6-fluorobenzamide
CID 112997013
N-(2,6-diethylphenyl)-2-[2-(4-fluorophenyl)ethylamino]acetamide
CID 109000450
2-(11,12-dimethyl-5-oxo-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 53043523

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-6,8-dimethyl-1-oxopyrrolo[1,2-d][1,2,4]triazine-7-carboxamide?
The IUPAC name of 2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-6,8-dimethyl-1-oxopyrrolo[1,2-d][1,2,4]triazine-7-carboxamide (CID 50838432) is 2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-6,8-dimethyl-1-oxopyrrolo[1,2-d][1,2,4]triazine-7-carboxamide.
What is the SMILES notation for 2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-6,8-dimethyl-1-oxopyrrolo[1,2-d][1,2,4]triazine-7-carboxamide?
The canonical SMILES for 2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-6,8-dimethyl-1-oxopyrrolo[1,2-d][1,2,4]triazine-7-carboxamide is CCc1cccc(C)c1NC(=O)Cn1ncn2c(C)c(C(=O)NCc3ccc(F)cc3)c(C)c2c1=O.
What is the InChIKey of 2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-6,8-dimethyl-1-oxopyrrolo[1,2-d][1,2,4]triazine-7-carboxamide?
The InChIKey is PHEXFCVDFSONOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-5-20-8-6-7-16(2)24(20)31-22(34)14-33-27(36)25-17(3)23(18(4)32(25)15-30-33)26(35)29-13-19-9-11-21(28)12-10-19/h6-12,15H,5,13-14H2,1-4H3,(H,29,35)(H,31,34).
What are the key properties of 2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-6,8-dimethyl-1-oxopyrrolo[1,2-d][1,2,4]triazine-7-carboxamide?
2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-6,8-dimethyl-1-oxopyrrolo[1,2-d][1,2,4]triazine-7-carboxamide has a molecular weight of 489.55 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-6,8-dimethyl-1-oxopyrrolo[1,2-d][1,2,4]triazine-7-carboxamide is sourced from PubChem (CID 50838432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).