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

C23H25ClFN7O3 — CID 130363255

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

N-[3-[4-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-3-oxopropyl]acetamide (PubChem CID 130363255) has the molecular formula C23H25ClFN7O3 and a molecular weight of 501.95 g/mol. Its IUPAC name is N-[3-[4-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-3-oxopropyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[4-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-3-oxopropyl]acetamide
• PubChem CID: 130363255
• Molecular Formula: C23H25ClFN7O3
• Molecular Weight: 501.95 g/mol
• Exact Mass: 501.17
• IUPAC Name: N-[3-[4-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-3-oxopropyl]acetamide
• SMILES: CC(=O)NCCC(=O)N1CCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2F)C(=O)C1(C)C
• InChI: InChI=1S/C23H25ClFN7O3/c1-13(33)27-7-6-19(34)31-9-8-30(22(35)23(31,2)3)18-10-14(4-5-16(18)25)17-11-15(24)20-21(26)28-12-29-32(17)20/h4-5,10-12H,6-9H2,1-3H3,(H,27,33)(H2,26,28,29)
• InChIKey: NYYBZORHOVURNK-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 125.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.95
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-3-oxopropyl]acetamide?

The IUPAC name of N-[3-[4-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-3-oxopropyl]acetamide (CID 130363255) is N-[3-[4-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-3-oxopropyl]acetamide.

What is the SMILES notation for N-[3-[4-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-3-oxopropyl]acetamide?

The canonical SMILES for N-[3-[4-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-3-oxopropyl]acetamide is CC(=O)NCCC(=O)N1CCN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2F)C(=O)C1(C)C.

What is the InChIKey of N-[3-[4-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-3-oxopropyl]acetamide?

The InChIKey is NYYBZORHOVURNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN7O3/c1-13(33)27-7-6-19(34)31-9-8-30(22(35)23(31,2)3)18-10-14(4-5-16(18)25)17-11-15(24)20-21(26)28-12-29-32(17)20/h4-5,10-12H,6-9H2,1-3H3,(H,27,33)(H2,26,28,29).

What are the key properties of N-[3-[4-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-3-oxopropyl]acetamide?

N-[3-[4-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-3-oxopropyl]acetamide has a molecular weight of 501.95 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[5-(4-amino-5-chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-fluorophenyl]-2,2-dimethyl-3-oxopiperazin-1-yl]-3-oxopropyl]acetamide is sourced from PubChem (CID 130363255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).