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

C27H24F3N7O4 — CID 154825703

IUPAC6-[2-oxo-4-[3-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3cccc(OC[C@@H]4CCCN4C4=CN=NC(=O)C4C(F)(F)F)c3)CC2=O)nc1
InChIInChI=1S/C27H24F3N7O4/c28-27(29,30)24-21(14-33-34-25(24)39)36-8-2-4-19(36)16-41-20-5-1-3-18(11-20)26(40)35-9-10-37(23(38)15-35)22-7-6-17(12-31)13-32-22/h1,3,5-7,11,13-14,19,24H,2,4,8-10,15-16H2/t19-,24?/m0/s1
InChIKeyAEKNAVGLILEDHY-XGLRFROISA-N
MW567.53 g/mol
LogP3.30
Rot. Bonds6

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

6-[2-oxo-4-[3-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154825703) has the molecular formula C27H24F3N7O4 and a molecular weight of 567.53 g/mol. Its IUPAC name is 6-[2-oxo-4-[3-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-oxo-4-[3-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID154825703
Molecular FormulaC27H24F3N7O4
Molecular Weight567.53 g/mol
Exact Mass567.18
IUPAC Name6-[2-oxo-4-[3-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3cccc(OC[C@@H]4CCCN4C4=CN=NC(=O)C4C(F)(F)F)c3)CC2=O)nc1
InChIInChI=1S/C27H24F3N7O4/c28-27(29,30)24-21(14-33-34-25(24)39)36-8-2-4-19(36)16-41-20-5-1-3-18(11-20)26(40)35-9-10-37(23(38)15-35)22-7-6-17(12-31)13-32-22/h1,3,5-7,11,13-14,19,24H,2,4,8-10,15-16H2/t19-,24?/m0/s1
InChIKeyAEKNAVGLILEDHY-XGLRFROISA-N
XLogP3.30
TPSA131.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.53
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-methoxy-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide
CID 4877073
2-[(3aR, 7aR)-6-{[2-(2,2-difluoroethoxy)phenyl]carbonyl}octahydro-1H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile
CID 121417293
US10550105, Example 18A
CID 154825685
US10550105, Example 18B
CID 154825686
US10550105, Example 29
CID 154825697
US10550105, Example 30B
CID 154825699
US10550105, Example 32
CID 154825701
US10550105, Example 33
CID 154825702
US10550105, Example 40
CID 154825710
US10550105, Example 41
CID 154825711
US10550105, Example 42
CID 154825712
US10550105, Example 51
CID 154825721

Frequently Asked Questions

What is the IUPAC name of 6-[2-oxo-4-[3-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-oxo-4-[3-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154825703) is 6-[2-oxo-4-[3-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-oxo-4-[3-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-oxo-4-[3-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)c3cccc(OC[C@@H]4CCCN4C4=CN=NC(=O)C4C(F)(F)F)c3)CC2=O)nc1.
What is the InChIKey of 6-[2-oxo-4-[3-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is AEKNAVGLILEDHY-XGLRFROISA-N. The full InChI is InChI=1S/C27H24F3N7O4/c28-27(29,30)24-21(14-33-34-25(24)39)36-8-2-4-19(36)16-41-20-5-1-3-18(11-20)26(40)35-9-10-37(23(38)15-35)22-7-6-17(12-31)13-32-22/h1,3,5-7,11,13-14,19,24H,2,4,8-10,15-16H2/t19-,24?/m0/s1.
What are the key properties of 6-[2-oxo-4-[3-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[2-oxo-4-[3-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 567.53 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-oxo-4-[3-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154825703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).