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

C26H28FN7O3 — CID 11555216

IUPACN-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]pyridine-3-carboxamide
SMILESCc1c(OCCN2CCN(C)CC2)cn2ncnc(Oc3ccc(NC(=O)c4cccnc4)cc3F)c12
InChIInChI=1S/C26H28FN7O3/c1-18-23(36-13-12-33-10-8-32(2)9-11-33)16-34-24(18)26(29-17-30-34)37-22-6-5-20(14-21(22)27)31-25(35)19-4-3-7-28-15-19/h3-7,14-17H,8-13H2,1-2H3,(H,31,35)
InChIKeyVONPMQHGBZMIQD-UHFFFAOYSA-N
MW505.55 g/mol
LogP3.24
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]pyridine-3-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]pyridine-3-carboxamide (PubChem CID 11555216) has the molecular formula C26H28FN7O3 and a molecular weight of 505.55 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]pyridine-3-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]pyridine-3-carboxamide
PubChem CID11555216
Molecular FormulaC26H28FN7O3
Molecular Weight505.55 g/mol
Exact Mass505.22
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]pyridine-3-carboxamide
SMILESCc1c(OCCN2CCN(C)CC2)cn2ncnc(Oc3ccc(NC(=O)c4cccnc4)cc3F)c12
InChIInChI=1S/C26H28FN7O3/c1-18-23(36-13-12-33-10-8-32(2)9-11-33)16-34-24(18)26(29-17-30-34)37-22-6-5-20(14-21(22)27)31-25(35)19-4-3-7-28-15-19/h3-7,14-17H,8-13H2,1-2H3,(H,31,35)
InChIKeyVONPMQHGBZMIQD-UHFFFAOYSA-N
XLogP3.24
TPSA97.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 53.24
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]pyridine-3-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]pyridine-3-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]pyridine-3-carboxamide (CID 11555216) 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]pyridine-3-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]pyridine-3-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]pyridine-3-carboxamide is Cc1c(OCCN2CCN(C)CC2)cn2ncnc(Oc3ccc(NC(=O)c4cccnc4)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]pyridine-3-carboxamide?
The InChIKey is VONPMQHGBZMIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O3/c1-18-23(36-13-12-33-10-8-32(2)9-11-33)16-34-24(18)26(29-17-30-34)37-22-6-5-20(14-21(22)27)31-25(35)19-4-3-7-28-15-19/h3-7,14-17H,8-13H2,1-2H3,(H,31,35).
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]pyridine-3-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]pyridine-3-carboxamide has a molecular weight of 505.55 g/mol, XLogP of 3.24, 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]pyridine-3-carboxamide is sourced from PubChem (CID 11555216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).