4-[[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1-(2-methoxyethyl)pyrrolidin-2-one

C18H22FN5O3 — CID 45207134

IUPAC4-[[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1CC(CNc2nncc(-c3ccc(OC)c(F)c3)n2)CC1=O
InChIInChI=1S/C18H22FN5O3/c1-26-6-5-24-11-12(7-17(24)25)9-20-18-22-15(10-21-23-18)13-3-4-16(27-2)14(19)8-13/h3-4,8,10,12H,5-7,9,11H2,1-2H3,(H,20,22,23)
InChIKeySHXLHHCDDUUAHK-UHFFFAOYSA-N
MW375.40 g/mol
LogP1.59
Rot. Bonds8

About 4-[[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1-(2-methoxyethyl)pyrrolidin-2-one

4-[[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1-(2-methoxyethyl)pyrrolidin-2-one (PubChem CID 45207134) has the molecular formula C18H22FN5O3 and a molecular weight of 375.40 g/mol. Its IUPAC name is 4-[[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1-(2-methoxyethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1-(2-methoxyethyl)pyrrolidin-2-one
PubChem CID45207134
Molecular FormulaC18H22FN5O3
Molecular Weight375.40 g/mol
Exact Mass375.17
IUPAC Name4-[[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1CC(CNc2nncc(-c3ccc(OC)c(F)c3)n2)CC1=O
InChIInChI=1S/C18H22FN5O3/c1-26-6-5-24-11-12(7-17(24)25)9-20-18-22-15(10-21-23-18)13-3-4-16(27-2)14(19)8-13/h3-4,8,10,12H,5-7,9,11H2,1-2H3,(H,20,22,23)
InChIKeySHXLHHCDDUUAHK-UHFFFAOYSA-N
XLogP1.59
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The IUPAC name of 4-[[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1-(2-methoxyethyl)pyrrolidin-2-one (CID 45207134) is 4-[[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1-(2-methoxyethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The canonical SMILES for 4-[[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1-(2-methoxyethyl)pyrrolidin-2-one is COCCN1CC(CNc2nncc(-c3ccc(OC)c(F)c3)n2)CC1=O.
What is the InChIKey of 4-[[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The InChIKey is SHXLHHCDDUUAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O3/c1-26-6-5-24-11-12(7-17(24)25)9-20-18-22-15(10-21-23-18)13-3-4-16(27-2)14(19)8-13/h3-4,8,10,12H,5-7,9,11H2,1-2H3,(H,20,22,23).
What are the key properties of 4-[[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1-(2-methoxyethyl)pyrrolidin-2-one?
4-[[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1-(2-methoxyethyl)pyrrolidin-2-one has a molecular weight of 375.40 g/mol, XLogP of 1.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazin-3-yl]amino]methyl]-1-(2-methoxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 45207134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).