2-(4-fluorophenyl)-N-[[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]carbamoyl]acetamide

C29H26F2N6O3 — CID 25195634

IUPAC2-(4-fluorophenyl)-N-[[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]carbamoyl]acetamide
SMILESO=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ccncc2-c2ccc(N3CCNCC3)nc2)c(F)c1
InChIInChI=1S/C29H26F2N6O3/c30-21-4-1-19(2-5-21)15-28(38)36-29(39)35-22-6-7-26(24(31)16-22)40-25-9-10-33-18-23(25)20-3-8-27(34-17-20)37-13-11-32-12-14-37/h1-10,16-18,32H,11-15H2,(H2,35,36,38,39)
InChIKeyLYLXUBWVPIGSQL-UHFFFAOYSA-N
MW544.56 g/mol
LogP4.51
Rot. Bonds7

About 2-(4-fluorophenyl)-N-[[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]carbamoyl]acetamide

2-(4-fluorophenyl)-N-[[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]carbamoyl]acetamide (PubChem CID 25195634) has the molecular formula C29H26F2N6O3 and a molecular weight of 544.56 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]carbamoyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]carbamoyl]acetamide
PubChem CID25195634
Molecular FormulaC29H26F2N6O3
Molecular Weight544.56 g/mol
Exact Mass544.20
IUPAC Name2-(4-fluorophenyl)-N-[[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]carbamoyl]acetamide
SMILESO=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ccncc2-c2ccc(N3CCNCC3)nc2)c(F)c1
InChIInChI=1S/C29H26F2N6O3/c30-21-4-1-19(2-5-21)15-28(38)36-29(39)35-22-6-7-26(24(31)16-22)40-25-9-10-33-18-23(25)20-3-8-27(34-17-20)37-13-11-32-12-14-37/h1-10,16-18,32H,11-15H2,(H2,35,36,38,39)
InChIKeyLYLXUBWVPIGSQL-UHFFFAOYSA-N
XLogP4.51
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.56
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]carbamoyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]carbamoyl]acetamide (CID 25195634) is 2-(4-fluorophenyl)-N-[[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]carbamoyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]carbamoyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]carbamoyl]acetamide is O=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ccncc2-c2ccc(N3CCNCC3)nc2)c(F)c1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]carbamoyl]acetamide?
The InChIKey is LYLXUBWVPIGSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N6O3/c30-21-4-1-19(2-5-21)15-28(38)36-29(39)35-22-6-7-26(24(31)16-22)40-25-9-10-33-18-23(25)20-3-8-27(34-17-20)37-13-11-32-12-14-37/h1-10,16-18,32H,11-15H2,(H2,35,36,38,39).
What are the key properties of 2-(4-fluorophenyl)-N-[[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]carbamoyl]acetamide?
2-(4-fluorophenyl)-N-[[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]carbamoyl]acetamide has a molecular weight of 544.56 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[[3-fluoro-4-[[3-(6-piperazin-1-yl-3-pyridinyl)-4-pyridinyl]oxy]phenyl]carbamoyl]acetamide is sourced from PubChem (CID 25195634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).