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

C25H25ClF3N5O3 — CID 172860741

IUPACN-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-2,6-difluorobenzamide;hydrochloride
SMILESCc1c(OCCCN(C)C)cn2ncnc(Oc3ccc(NC(=O)c4c(F)cccc4F)cc3F)c12.Cl
InChIInChI=1S/C25H24F3N5O3.ClH/c1-15-21(35-11-5-10-32(2)3)13-33-23(15)25(29-14-30-33)36-20-9-8-16(12-19(20)28)31-24(34)22-17(26)6-4-7-18(22)27;/h4,6-9,12-14H,5,10-11H2,1-3H3,(H,31,34);1H
InChIKeyZHXMGDFHLBCBHQ-UHFFFAOYSA-N
MW535.95 g/mol
LogP5.25
Rot. Bonds9

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

N-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-2,6-difluorobenzamide;hydrochloride (PubChem CID 172860741) has the molecular formula C25H25ClF3N5O3 and a molecular weight of 535.95 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]-2,6-difluorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-2,6-difluorobenzamide;hydrochloride
PubChem CID172860741
Molecular FormulaC25H25ClF3N5O3
Molecular Weight535.95 g/mol
Exact Mass535.16
IUPAC NameN-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-2,6-difluorobenzamide;hydrochloride
SMILESCc1c(OCCCN(C)C)cn2ncnc(Oc3ccc(NC(=O)c4c(F)cccc4F)cc3F)c12.Cl
InChIInChI=1S/C25H24F3N5O3.ClH/c1-15-21(35-11-5-10-32(2)3)13-33-23(15)25(29-14-30-33)36-20-9-8-16(12-19(20)28)31-24(34)22-17(26)6-4-7-18(22)27;/h4,6-9,12-14H,5,10-11H2,1-3H3,(H,31,34);1H
InChIKeyZHXMGDFHLBCBHQ-UHFFFAOYSA-N
XLogP5.25
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.95
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-2,6-difluorobenzamide;hydrochloride with MolForge

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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]-2,6-difluorobenzamide;hydrochloride?
The IUPAC name of N-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-2,6-difluorobenzamide;hydrochloride (CID 172860741) is N-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-2,6-difluorobenzamide;hydrochloride.
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]-2,6-difluorobenzamide;hydrochloride?
The canonical SMILES for N-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-2,6-difluorobenzamide;hydrochloride is Cc1c(OCCCN(C)C)cn2ncnc(Oc3ccc(NC(=O)c4c(F)cccc4F)cc3F)c12.Cl.
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]-2,6-difluorobenzamide;hydrochloride?
The InChIKey is ZHXMGDFHLBCBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O3.ClH/c1-15-21(35-11-5-10-32(2)3)13-33-23(15)25(29-14-30-33)36-20-9-8-16(12-19(20)28)31-24(34)22-17(26)6-4-7-18(22)27;/h4,6-9,12-14H,5,10-11H2,1-3H3,(H,31,34);1H.
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]-2,6-difluorobenzamide;hydrochloride?
N-[4-[6-[3-(dimethylamino)propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluorophenyl]-2,6-difluorobenzamide;hydrochloride has a molecular weight of 535.95 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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]-2,6-difluorobenzamide;hydrochloride is sourced from PubChem (CID 172860741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).