N-[4-[3-(2-cyano-6-piperazin-1-yl-4-pyridinyl)-2-hydroxyphenyl]-2-fluorophenyl]acetamide

C24H22FN5O2 — CID 166166636

IUPACN-[4-[3-(2-cyano-6-piperazin-1-yl-4-pyridinyl)-2-hydroxyphenyl]-2-fluorophenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2cccc(-c3cc(C#N)nc(N4CCNCC4)c3)c2O)cc1F
InChIInChI=1S/C24H22FN5O2/c1-15(31)28-22-6-5-16(12-21(22)25)19-3-2-4-20(24(19)32)17-11-18(14-26)29-23(13-17)30-9-7-27-8-10-30/h2-6,11-13,27,32H,7-10H2,1H3,(H,28,31)
InChIKeyJKEYAKDDARTLJP-UHFFFAOYSA-N
MW431.47 g/mol
LogP3.50
Rot. Bonds4

About N-[4-[3-(2-cyano-6-piperazin-1-yl-4-pyridinyl)-2-hydroxyphenyl]-2-fluorophenyl]acetamide

N-[4-[3-(2-cyano-6-piperazin-1-yl-4-pyridinyl)-2-hydroxyphenyl]-2-fluorophenyl]acetamide (PubChem CID 166166636) has the molecular formula C24H22FN5O2 and a molecular weight of 431.47 g/mol. Its IUPAC name is N-[4-[3-(2-cyano-6-piperazin-1-yl-4-pyridinyl)-2-hydroxyphenyl]-2-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-(2-cyano-6-piperazin-1-yl-4-pyridinyl)-2-hydroxyphenyl]-2-fluorophenyl]acetamide
PubChem CID166166636
Molecular FormulaC24H22FN5O2
Molecular Weight431.47 g/mol
Exact Mass431.18
IUPAC NameN-[4-[3-(2-cyano-6-piperazin-1-yl-4-pyridinyl)-2-hydroxyphenyl]-2-fluorophenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2cccc(-c3cc(C#N)nc(N4CCNCC4)c3)c2O)cc1F
InChIInChI=1S/C24H22FN5O2/c1-15(31)28-22-6-5-16(12-21(22)25)19-3-2-4-20(24(19)32)17-11-18(14-26)29-23(13-17)30-9-7-27-8-10-30/h2-6,11-13,27,32H,7-10H2,1H3,(H,28,31)
InChIKeyJKEYAKDDARTLJP-UHFFFAOYSA-N
XLogP3.50
TPSA101.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-cyano-6-piperazin-1-yl-4-pyridinyl)-2-hydroxyphenyl]-2-fluorophenyl]acetamide?
The IUPAC name of N-[4-[3-(2-cyano-6-piperazin-1-yl-4-pyridinyl)-2-hydroxyphenyl]-2-fluorophenyl]acetamide (CID 166166636) is N-[4-[3-(2-cyano-6-piperazin-1-yl-4-pyridinyl)-2-hydroxyphenyl]-2-fluorophenyl]acetamide.
What is the SMILES notation for N-[4-[3-(2-cyano-6-piperazin-1-yl-4-pyridinyl)-2-hydroxyphenyl]-2-fluorophenyl]acetamide?
The canonical SMILES for N-[4-[3-(2-cyano-6-piperazin-1-yl-4-pyridinyl)-2-hydroxyphenyl]-2-fluorophenyl]acetamide is CC(=O)Nc1ccc(-c2cccc(-c3cc(C#N)nc(N4CCNCC4)c3)c2O)cc1F.
What is the InChIKey of N-[4-[3-(2-cyano-6-piperazin-1-yl-4-pyridinyl)-2-hydroxyphenyl]-2-fluorophenyl]acetamide?
The InChIKey is JKEYAKDDARTLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2/c1-15(31)28-22-6-5-16(12-21(22)25)19-3-2-4-20(24(19)32)17-11-18(14-26)29-23(13-17)30-9-7-27-8-10-30/h2-6,11-13,27,32H,7-10H2,1H3,(H,28,31).
What are the key properties of N-[4-[3-(2-cyano-6-piperazin-1-yl-4-pyridinyl)-2-hydroxyphenyl]-2-fluorophenyl]acetamide?
N-[4-[3-(2-cyano-6-piperazin-1-yl-4-pyridinyl)-2-hydroxyphenyl]-2-fluorophenyl]acetamide has a molecular weight of 431.47 g/mol, XLogP of 3.50, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2-cyano-6-piperazin-1-yl-4-pyridinyl)-2-hydroxyphenyl]-2-fluorophenyl]acetamide is sourced from PubChem (CID 166166636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).