6-[4-[4-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

C25H24F3N9O3 — CID 154825741

IUPAC6-[4-[4-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3nccc(OC[C@@H]4CCCN4C4=CN=NC(=O)C4C(F)(F)F)n3)CC2)nc1
InChIInChI=1S/C25H24F3N9O3/c26-25(27,28)21-18(14-32-34-23(21)38)37-7-1-2-17(37)15-40-20-5-6-30-22(33-20)24(39)36-10-8-35(9-11-36)19-4-3-16(12-29)13-31-19/h3-6,13-14,17,21H,1-2,7-11,15H2/t17-,21?/m0/s1
InChIKeyFYQBLCLDEACBTD-PBVYKCSPSA-N
MW555.52 g/mol
LogP2.56
Rot. Bonds6

About 6-[4-[4-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[4-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154825741) has the molecular formula C25H24F3N9O3 and a molecular weight of 555.52 g/mol. Its IUPAC name is 6-[4-[4-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[4-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID154825741
Molecular FormulaC25H24F3N9O3
Molecular Weight555.52 g/mol
Exact Mass555.20
IUPAC Name6-[4-[4-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3nccc(OC[C@@H]4CCCN4C4=CN=NC(=O)C4C(F)(F)F)n3)CC2)nc1
InChIInChI=1S/C25H24F3N9O3/c26-25(27,28)21-18(14-32-34-23(21)38)37-7-1-2-17(37)15-40-20-5-6-30-22(33-20)24(39)36-10-8-35(9-11-36)19-4-3-16(12-29)13-31-19/h3-6,13-14,17,21H,1-2,7-11,15H2/t17-,21?/m0/s1
InChIKeyFYQBLCLDEACBTD-PBVYKCSPSA-N
XLogP2.56
TPSA140.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.52
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 6-[4-[4-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11203600, Example 133
CID 142475983
US10550105, Example 46
CID 154825716
6-[4-[2-fluoro-4-[(4R)-2-oxo-4-(pyrimidin-4-yloxymethyl)-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 70205318
6-[4-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146219434
6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146219571
6-[4-[4-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 152158602
6-[4-[4-[[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 169729351
6-[4-[4-[[(2S)-1-(5-methyl-6-oxo-1H-pyridazin-4-yl)pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 148768032
6-[4-(4-Methoxypyrimidine-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 170219780

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[4-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154825741) is 6-[4-[4-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[4-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[4-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)c3nccc(OC[C@@H]4CCCN4C4=CN=NC(=O)C4C(F)(F)F)n3)CC2)nc1.
What is the InChIKey of 6-[4-[4-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is FYQBLCLDEACBTD-PBVYKCSPSA-N. The full InChI is InChI=1S/C25H24F3N9O3/c26-25(27,28)21-18(14-32-34-23(21)38)37-7-1-2-17(37)15-40-20-5-6-30-22(33-20)24(39)36-10-8-35(9-11-36)19-4-3-16(12-29)13-31-19/h3-6,13-14,17,21H,1-2,7-11,15H2/t17-,21?/m0/s1.
What are the key properties of 6-[4-[4-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[4-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 555.52 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154825741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).