N'-[3-fluoro-4-(5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxyphenyl]-N-(4-fluorophenyl)propanediamide

C22H17F2N5O3 — CID 11546617

IUPACN'-[3-fluoro-4-(5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxyphenyl]-N-(4-fluorophenyl)propanediamide
SMILESCc1ccn2ncnc(Oc3ccc(NC(=O)CC(=O)Nc4ccc(F)cc4)cc3F)c12
InChIInChI=1S/C22H17F2N5O3/c1-13-8-9-29-21(13)22(25-12-26-29)32-18-7-6-16(10-17(18)24)28-20(31)11-19(30)27-15-4-2-14(23)3-5-15/h2-10,12H,11H2,1H3,(H,27,30)(H,28,31)
InChIKeyBJJWDEPCHGGZCH-UHFFFAOYSA-N
MW437.41 g/mol
LogP4.08
Rot. Bonds6

About N'-[3-fluoro-4-(5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxyphenyl]-N-(4-fluorophenyl)propanediamide

N'-[3-fluoro-4-(5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxyphenyl]-N-(4-fluorophenyl)propanediamide (PubChem CID 11546617) has the molecular formula C22H17F2N5O3 and a molecular weight of 437.41 g/mol. Its IUPAC name is N'-[3-fluoro-4-(5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxyphenyl]-N-(4-fluorophenyl)propanediamide.

Molecular Properties

Compound NameN'-[3-fluoro-4-(5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxyphenyl]-N-(4-fluorophenyl)propanediamide
PubChem CID11546617
Molecular FormulaC22H17F2N5O3
Molecular Weight437.41 g/mol
Exact Mass437.13
IUPAC NameN'-[3-fluoro-4-(5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxyphenyl]-N-(4-fluorophenyl)propanediamide
SMILESCc1ccn2ncnc(Oc3ccc(NC(=O)CC(=O)Nc4ccc(F)cc4)cc3F)c12
InChIInChI=1S/C22H17F2N5O3/c1-13-8-9-29-21(13)22(25-12-26-29)32-18-7-6-16(10-17(18)24)28-20(31)11-19(30)27-15-4-2-14(23)3-5-15/h2-10,12H,11H2,1H3,(H,27,30)(H,28,31)
InChIKeyBJJWDEPCHGGZCH-UHFFFAOYSA-N
XLogP4.08
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-fluoro-4-(5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxyphenyl]-N-(4-fluorophenyl)propanediamide?
The IUPAC name of N'-[3-fluoro-4-(5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxyphenyl]-N-(4-fluorophenyl)propanediamide (CID 11546617) is N'-[3-fluoro-4-(5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxyphenyl]-N-(4-fluorophenyl)propanediamide.
What is the SMILES notation for N'-[3-fluoro-4-(5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxyphenyl]-N-(4-fluorophenyl)propanediamide?
The canonical SMILES for N'-[3-fluoro-4-(5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxyphenyl]-N-(4-fluorophenyl)propanediamide is Cc1ccn2ncnc(Oc3ccc(NC(=O)CC(=O)Nc4ccc(F)cc4)cc3F)c12.
What is the InChIKey of N'-[3-fluoro-4-(5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxyphenyl]-N-(4-fluorophenyl)propanediamide?
The InChIKey is BJJWDEPCHGGZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O3/c1-13-8-9-29-21(13)22(25-12-26-29)32-18-7-6-16(10-17(18)24)28-20(31)11-19(30)27-15-4-2-14(23)3-5-15/h2-10,12H,11H2,1H3,(H,27,30)(H,28,31).
What are the key properties of N'-[3-fluoro-4-(5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxyphenyl]-N-(4-fluorophenyl)propanediamide?
N'-[3-fluoro-4-(5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxyphenyl]-N-(4-fluorophenyl)propanediamide has a molecular weight of 437.41 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-fluoro-4-(5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)oxyphenyl]-N-(4-fluorophenyl)propanediamide is sourced from PubChem (CID 11546617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).