4-[4-fluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-5-yl)ethoxy]anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid

C20H18FN5O4 — CID 118189882

IUPAC4-[4-fluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-5-yl)ethoxy]anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
SMILESCc1cc([C@@H](C)Oc2cc(F)ccc2Nc2ncnn3cc(C(=O)O)c(C)c23)on1
InChIInChI=1S/C20H18FN5O4/c1-10-6-16(30-25-10)12(3)29-17-7-13(21)4-5-15(17)24-19-18-11(2)14(20(27)28)8-26(18)23-9-22-19/h4-9,12H,1-3H3,(H,27,28)(H,22,23,24)/t12-/m1/s1
InChIKeyYCTLEFDOGNNCFV-GFCCVEGCSA-N
MW411.39 g/mol
LogP4.06
Rot. Bonds6

About 4-[4-fluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-5-yl)ethoxy]anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid

4-[4-fluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-5-yl)ethoxy]anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid (PubChem CID 118189882) has the molecular formula C20H18FN5O4 and a molecular weight of 411.39 g/mol. Its IUPAC name is 4-[4-fluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-5-yl)ethoxy]anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid.

Molecular Properties

Compound Name4-[4-fluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-5-yl)ethoxy]anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
PubChem CID118189882
Molecular FormulaC20H18FN5O4
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC Name4-[4-fluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-5-yl)ethoxy]anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
SMILESCc1cc([C@@H](C)Oc2cc(F)ccc2Nc2ncnn3cc(C(=O)O)c(C)c23)on1
InChIInChI=1S/C20H18FN5O4/c1-10-6-16(30-25-10)12(3)29-17-7-13(21)4-5-15(17)24-19-18-11(2)14(20(27)28)8-26(18)23-9-22-19/h4-9,12H,1-3H3,(H,27,28)(H,22,23,24)/t12-/m1/s1
InChIKeyYCTLEFDOGNNCFV-GFCCVEGCSA-N
XLogP4.06
TPSA114.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-fluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-5-yl)ethoxy]anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-5-yl)ethoxy]anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?
The IUPAC name of 4-[4-fluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-5-yl)ethoxy]anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid (CID 118189882) is 4-[4-fluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-5-yl)ethoxy]anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid.
What is the SMILES notation for 4-[4-fluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-5-yl)ethoxy]anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?
The canonical SMILES for 4-[4-fluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-5-yl)ethoxy]anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid is Cc1cc([C@@H](C)Oc2cc(F)ccc2Nc2ncnn3cc(C(=O)O)c(C)c23)on1.
What is the InChIKey of 4-[4-fluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-5-yl)ethoxy]anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?
The InChIKey is YCTLEFDOGNNCFV-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H18FN5O4/c1-10-6-16(30-25-10)12(3)29-17-7-13(21)4-5-15(17)24-19-18-11(2)14(20(27)28)8-26(18)23-9-22-19/h4-9,12H,1-3H3,(H,27,28)(H,22,23,24)/t12-/m1/s1.
What are the key properties of 4-[4-fluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-5-yl)ethoxy]anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?
4-[4-fluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-5-yl)ethoxy]anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid has a molecular weight of 411.39 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-5-yl)ethoxy]anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid is sourced from PubChem (CID 118189882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).