N-[2-[4-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-2-oxoethyl]acetamide

C22H23ClFN7O3 — CID 130363218

IUPACN-[2-[4-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1CCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2F)C(=O)C1(C)C
InChIInChI=1S/C22H23ClFN7O3/c1-12(32)26-10-18(33)30-7-6-29(21(34)22(30,2)3)17-8-13(4-5-15(17)24)16-9-14(23)19-20(25)27-11-28-31(16)19/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,26,32)(H2,25,27,28)
InChIKeyMJPTUQWEAYQGHB-UHFFFAOYSA-N
MW487.92 g/mol
LogP1.86
Rot. Bonds4

About N-[2-[4-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-2-oxoethyl]acetamide

N-[2-[4-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-2-oxoethyl]acetamide (PubChem CID 130363218) has the molecular formula C22H23ClFN7O3 and a molecular weight of 487.92 g/mol. Its IUPAC name is N-[2-[4-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-2-oxoethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-2-oxoethyl]acetamide
PubChem CID130363218
Molecular FormulaC22H23ClFN7O3
Molecular Weight487.92 g/mol
Exact Mass487.15
IUPAC NameN-[2-[4-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1CCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2F)C(=O)C1(C)C
InChIInChI=1S/C22H23ClFN7O3/c1-12(32)26-10-18(33)30-7-6-29(21(34)22(30,2)3)17-8-13(4-5-15(17)24)16-9-14(23)19-20(25)27-11-28-31(16)19/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,26,32)(H2,25,27,28)
InChIKeyMJPTUQWEAYQGHB-UHFFFAOYSA-N
XLogP1.86
TPSA125.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.92
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-[4-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-2-oxoethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-2-oxoethyl]acetamide?
The IUPAC name of N-[2-[4-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-2-oxoethyl]acetamide (CID 130363218) is N-[2-[4-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-2-oxoethyl]acetamide.
What is the SMILES notation for N-[2-[4-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-2-oxoethyl]acetamide?
The canonical SMILES for N-[2-[4-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-2-oxoethyl]acetamide is CC(=O)NCC(=O)N1CCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2F)C(=O)C1(C)C.
What is the InChIKey of N-[2-[4-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-2-oxoethyl]acetamide?
The InChIKey is MJPTUQWEAYQGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN7O3/c1-12(32)26-10-18(33)30-7-6-29(21(34)22(30,2)3)17-8-13(4-5-15(17)24)16-9-14(23)19-20(25)27-11-28-31(16)19/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,26,32)(H2,25,27,28).
What are the key properties of N-[2-[4-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-2-oxoethyl]acetamide?
N-[2-[4-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-2-oxoethyl]acetamide has a molecular weight of 487.92 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 130363218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).