N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]thiophene-2-carboxamide

C25H27FN6O3S — CID 11670702

IUPACN-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]thiophene-2-carboxamide
SMILESCc1c(OCCN2CCN(C)CC2)cn2ncnc(Oc3ccc(NC(=O)c4cccs4)cc3F)c12
InChIInChI=1S/C25H27FN6O3S/c1-17-21(34-12-11-31-9-7-30(2)8-10-31)15-32-23(17)25(27-16-28-32)35-20-6-5-18(14-19(20)26)29-24(33)22-4-3-13-36-22/h3-6,13-16H,7-12H2,1-2H3,(H,29,33)
InChIKeyGWJJSPXDFYUKDS-UHFFFAOYSA-N
MW510.60 g/mol
LogP3.91
Rot. Bonds8

About N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]thiophene-2-carboxamide

N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]thiophene-2-carboxamide (PubChem CID 11670702) has the molecular formula C25H27FN6O3S and a molecular weight of 510.60 g/mol. Its IUPAC name is N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]thiophene-2-carboxamide
PubChem CID11670702
Molecular FormulaC25H27FN6O3S
Molecular Weight510.60 g/mol
Exact Mass510.18
IUPAC NameN-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]thiophene-2-carboxamide
SMILESCc1c(OCCN2CCN(C)CC2)cn2ncnc(Oc3ccc(NC(=O)c4cccs4)cc3F)c12
InChIInChI=1S/C25H27FN6O3S/c1-17-21(34-12-11-31-9-7-30(2)8-10-31)15-32-23(17)25(27-16-28-32)35-20-6-5-18(14-19(20)26)29-24(33)22-4-3-13-36-22/h3-6,13-16H,7-12H2,1-2H3,(H,29,33)
InChIKeyGWJJSPXDFYUKDS-UHFFFAOYSA-N
XLogP3.91
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]thiophene-2-carboxamide (CID 11670702) is N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]thiophene-2-carboxamide is Cc1c(OCCN2CCN(C)CC2)cn2ncnc(Oc3ccc(NC(=O)c4cccs4)cc3F)c12.
What is the InChIKey of N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]thiophene-2-carboxamide?
The InChIKey is GWJJSPXDFYUKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3S/c1-17-21(34-12-11-31-9-7-30(2)8-10-31)15-32-23(17)25(27-16-28-32)35-20-6-5-18(14-19(20)26)29-24(33)22-4-3-13-36-22/h3-6,13-16H,7-12H2,1-2H3,(H,29,33).
What are the key properties of N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]thiophene-2-carboxamide?
N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]thiophene-2-carboxamide has a molecular weight of 510.60 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 11670702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).