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

C26H31F3N8O3 — CID 154825727

IUPAC6-[4-[(3S,5R)-5-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]piperidine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)[C@@H]3CNC[C@H](OC[C@@H]4CCCN4C4=CN=NC(=O)C4C(F)(F)F)C3)CC2)nc1
InChIInChI=1S/C26H31F3N8O3/c27-26(28,29)23-21(15-33-34-24(23)38)37-5-1-2-19(37)16-40-20-10-18(13-31-14-20)25(39)36-8-6-35(7-9-36)22-4-3-17(11-30)12-32-22/h3-4,12,15,18-20,23,31H,1-2,5-10,13-14,16H2/t18-,19-,20+,23?/m0/s1
InChIKeyGLINQJZFKMZUBS-FGTCZWJISA-N
MW560.58 g/mol
LogP2.07
Rot. Bonds6

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

6-[4-[(3S,5R)-5-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]piperidine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154825727) has the molecular formula C26H31F3N8O3 and a molecular weight of 560.58 g/mol. Its IUPAC name is 6-[4-[(3S,5R)-5-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]piperidine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[(3S,5R)-5-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]piperidine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID154825727
Molecular FormulaC26H31F3N8O3
Molecular Weight560.58 g/mol
Exact Mass560.25
IUPAC Name6-[4-[(3S,5R)-5-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]piperidine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)[C@@H]3CNC[C@H](OC[C@@H]4CCCN4C4=CN=NC(=O)C4C(F)(F)F)C3)CC2)nc1
InChIInChI=1S/C26H31F3N8O3/c27-26(28,29)23-21(15-33-34-24(23)38)37-5-1-2-19(37)16-40-20-10-18(13-31-14-20)25(39)36-8-6-35(7-9-36)22-4-3-17(11-30)12-32-22/h3-4,12,15,18-20,23,31H,1-2,5-10,13-14,16H2/t18-,19-,20+,23?/m0/s1
InChIKeyGLINQJZFKMZUBS-FGTCZWJISA-N
XLogP2.07
TPSA126.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.58
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

US11370784, Example 66
CID 134418925
US10550105, Example 56A
CID 154825726
US10550105, Example 57A
CID 154825728
US10550105, Example 57B
CID 154825729
US10550105, Example 57C
CID 154825730
US10550105, Example 57D
CID 154825731
US10550105, Example 76
CID 154825752
US10550105, Example 77
CID 154825753
US10550105, Example 78
CID 154825754
US10550105, Example 82A
CID 154825759
US10550105, Example 88
CID 154825765
US10550105, Example 90
CID 154825767

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3S,5R)-5-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]piperidine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[(3S,5R)-5-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]piperidine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154825727) is 6-[4-[(3S,5R)-5-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]piperidine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[(3S,5R)-5-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]piperidine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[(3S,5R)-5-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]piperidine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)[C@@H]3CNC[C@H](OC[C@@H]4CCCN4C4=CN=NC(=O)C4C(F)(F)F)C3)CC2)nc1.
What is the InChIKey of 6-[4-[(3S,5R)-5-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]piperidine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is GLINQJZFKMZUBS-FGTCZWJISA-N. The full InChI is InChI=1S/C26H31F3N8O3/c27-26(28,29)23-21(15-33-34-24(23)38)37-5-1-2-19(37)16-40-20-10-18(13-31-14-20)25(39)36-8-6-35(7-9-36)22-4-3-17(11-30)12-32-22/h3-4,12,15,18-20,23,31H,1-2,5-10,13-14,16H2/t18-,19-,20+,23?/m0/s1.
What are the key properties of 6-[4-[(3S,5R)-5-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]piperidine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[(3S,5R)-5-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]piperidine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 560.58 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3S,5R)-5-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]piperidine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154825727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).