N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide

C25H26FN5O2 — CID 30092250

IUPACN-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)CN2CCN(c3ccc(O)cc3)CC2)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C25H26FN5O2/c1-17-18(2)31(21-5-3-19(26)4-6-21)25(23(17)15-27)28-24(33)16-29-11-13-30(14-12-29)20-7-9-22(32)10-8-20/h3-10,32H,11-14,16H2,1-2H3,(H,28,33)
InChIKeyCDEKWXDYHMFLFK-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.57
Rot. Bonds5

About N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide

N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide (PubChem CID 30092250) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide
PubChem CID30092250
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC NameN-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)CN2CCN(c3ccc(O)cc3)CC2)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C25H26FN5O2/c1-17-18(2)31(21-5-3-19(26)4-6-21)25(23(17)15-27)28-24(33)16-29-11-13-30(14-12-29)20-7-9-22(32)10-8-20/h3-10,32H,11-14,16H2,1-2H3,(H,28,33)
InChIKeyCDEKWXDYHMFLFK-UHFFFAOYSA-N
XLogP3.57
TPSA84.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide (CID 30092250) is N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide is Cc1c(C#N)c(NC(=O)CN2CCN(c3ccc(O)cc3)CC2)n(-c2ccc(F)cc2)c1C.
What is the InChIKey of N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide?
The InChIKey is CDEKWXDYHMFLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-17-18(2)31(21-5-3-19(26)4-6-21)25(23(17)15-27)28-24(33)16-29-11-13-30(14-12-29)20-7-9-22(32)10-8-20/h3-10,32H,11-14,16H2,1-2H3,(H,28,33).
What are the key properties of N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide?
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide has a molecular weight of 447.51 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 30092250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).