N'-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide

C27H28F2N6O4 — CID 11713579

IUPACN'-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide
SMILESCc1c(OCCCN(C)C)cn2ncnc(Oc3ccc(NC(=O)CC(=O)Nc4ccc(F)cc4)cc3F)c12
InChIInChI=1S/C27H28F2N6O4/c1-17-23(38-12-4-11-34(2)3)15-35-26(17)27(30-16-31-35)39-22-10-9-20(13-21(22)29)33-25(37)14-24(36)32-19-7-5-18(28)6-8-19/h5-10,13,15-16H,4,11-12,14H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyNHDPKNXRQJKSBS-UHFFFAOYSA-N
MW538.56 g/mol
LogP4.41
Rot. Bonds11

About N'-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide

N'-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide (PubChem CID 11713579) has the molecular formula C27H28F2N6O4 and a molecular weight of 538.56 g/mol. Its IUPAC name is N'-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide.

Molecular Properties

Compound NameN'-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide
PubChem CID11713579
Molecular FormulaC27H28F2N6O4
Molecular Weight538.56 g/mol
Exact Mass538.21
IUPAC NameN'-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide
SMILESCc1c(OCCCN(C)C)cn2ncnc(Oc3ccc(NC(=O)CC(=O)Nc4ccc(F)cc4)cc3F)c12
InChIInChI=1S/C27H28F2N6O4/c1-17-23(38-12-4-11-34(2)3)15-35-26(17)27(30-16-31-35)39-22-10-9-20(13-21(22)29)33-25(37)14-24(36)32-19-7-5-18(28)6-8-19/h5-10,13,15-16H,4,11-12,14H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyNHDPKNXRQJKSBS-UHFFFAOYSA-N
XLogP4.41
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.56
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide?
The IUPAC name of N'-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide (CID 11713579) is N'-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide.
What is the SMILES notation for N'-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide?
The canonical SMILES for N'-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide is Cc1c(OCCCN(C)C)cn2ncnc(Oc3ccc(NC(=O)CC(=O)Nc4ccc(F)cc4)cc3F)c12.
What is the InChIKey of N'-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide?
The InChIKey is NHDPKNXRQJKSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O4/c1-17-23(38-12-4-11-34(2)3)15-35-26(17)27(30-16-31-35)39-22-10-9-20(13-21(22)29)33-25(37)14-24(36)32-19-7-5-18(28)6-8-19/h5-10,13,15-16H,4,11-12,14H2,1-3H3,(H,32,36)(H,33,37).
What are the key properties of N'-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide?
N'-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide has a molecular weight of 538.56 g/mol, XLogP of 4.41, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-N-(4-fluorophenyl)propanediamide is sourced from PubChem (CID 11713579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).