2-(4-fluorophenyl)-N-[[3-fluoro-4-[5-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide

C26H25F2N7O3 — CID 21081489

IUPAC2-(4-fluorophenyl)-N-[[3-fluoro-4-[5-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide
SMILESO=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ncnn3ccc(CN4CCNCC4)c23)c(F)c1
InChIInChI=1S/C26H25F2N7O3/c27-19-3-1-17(2-4-19)13-23(36)33-26(37)32-20-5-6-22(21(28)14-20)38-25-24-18(7-10-35(24)31-16-30-25)15-34-11-8-29-9-12-34/h1-7,10,14,16,29H,8-9,11-13,15H2,(H2,32,33,36,37)
InChIKeyVSHBKTLTOHLWDO-UHFFFAOYSA-N
MW521.53 g/mol
LogP3.10
Rot. Bonds7

About 2-(4-fluorophenyl)-N-[[3-fluoro-4-[5-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide

2-(4-fluorophenyl)-N-[[3-fluoro-4-[5-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide (PubChem CID 21081489) has the molecular formula C26H25F2N7O3 and a molecular weight of 521.53 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[[3-fluoro-4-[5-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[[3-fluoro-4-[5-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide
PubChem CID21081489
Molecular FormulaC26H25F2N7O3
Molecular Weight521.53 g/mol
Exact Mass521.20
IUPAC Name2-(4-fluorophenyl)-N-[[3-fluoro-4-[5-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide
SMILESO=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ncnn3ccc(CN4CCNCC4)c23)c(F)c1
InChIInChI=1S/C26H25F2N7O3/c27-19-3-1-17(2-4-19)13-23(36)33-26(37)32-20-5-6-22(21(28)14-20)38-25-24-18(7-10-35(24)31-16-30-25)15-34-11-8-29-9-12-34/h1-7,10,14,16,29H,8-9,11-13,15H2,(H2,32,33,36,37)
InChIKeyVSHBKTLTOHLWDO-UHFFFAOYSA-N
XLogP3.10
TPSA112.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.53
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-(4-fluorophenyl)-N-[[3-fluoro-4-[5-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[[3-fluoro-4-[5-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[[3-fluoro-4-[5-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide (CID 21081489) is 2-(4-fluorophenyl)-N-[[3-fluoro-4-[5-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[[3-fluoro-4-[5-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[[3-fluoro-4-[5-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide is O=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ncnn3ccc(CN4CCNCC4)c23)c(F)c1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[[3-fluoro-4-[5-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide?
The InChIKey is VSHBKTLTOHLWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N7O3/c27-19-3-1-17(2-4-19)13-23(36)33-26(37)32-20-5-6-22(21(28)14-20)38-25-24-18(7-10-35(24)31-16-30-25)15-34-11-8-29-9-12-34/h1-7,10,14,16,29H,8-9,11-13,15H2,(H2,32,33,36,37).
What are the key properties of 2-(4-fluorophenyl)-N-[[3-fluoro-4-[5-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide?
2-(4-fluorophenyl)-N-[[3-fluoro-4-[5-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide has a molecular weight of 521.53 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[[3-fluoro-4-[5-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]carbamoyl]acetamide is sourced from PubChem (CID 21081489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).