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

C28H28F3N7O4 — CID 154825702

IUPAC6-[3-(hydroxymethyl)-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)C(CO)C2)nc1
InChIInChI=1S/C28H28F3N7O4/c29-28(30,31)25-23(14-34-35-26(25)40)37-8-2-4-20(37)17-42-22-5-1-3-19(11-22)27(41)38-10-9-36(15-21(38)16-39)24-7-6-18(12-32)13-33-24/h1,3,5-7,11,13-14,20-21,25,39H,2,4,8-10,15-17H2/t20-,21?,25?/m0/s1
InChIKeyXFVSJRXRMFYVCR-LQAIBEDLSA-N
MW583.57 g/mol
LogP3.13
Rot. Bonds7

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

6-[3-(hydroxymethyl)-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 154825702) has the molecular formula C28H28F3N7O4 and a molecular weight of 583.57 g/mol. Its IUPAC name is 6-[3-(hydroxymethyl)-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-[3-(hydroxymethyl)-4-[3-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID154825702
Molecular FormulaC28H28F3N7O4
Molecular Weight583.57 g/mol
Exact Mass583.22
IUPAC Name6-[3-(hydroxymethyl)-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)C(CO)C2)nc1
InChIInChI=1S/C28H28F3N7O4/c29-28(30,31)25-23(14-34-35-26(25)40)37-8-2-4-20(37)17-42-22-5-1-3-19(11-22)27(41)38-10-9-36(15-21(38)16-39)24-7-6-18(12-32)13-33-24/h1,3,5-7,11,13-14,20-21,25,39H,2,4,8-10,15-17H2/t20-,21?,25?/m0/s1
InChIKeyXFVSJRXRMFYVCR-LQAIBEDLSA-N
XLogP3.13
TPSA134.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.57
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[3-(hydroxymethyl)-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

(R)-4'-Cyano-2-(3-hydroxypyrrolidin-1-yl)-N-(4-(trifluoromethoxy)phenyl)-[3,3'-bipyridine]-5-carboxamide
CID 118195102
5-(5-cyanopyridin-3-yl)-N-[4-(1,1-difluoroethoxy)phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
CID 118198907
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 32
CID 154825701
US10550105, Example 34
CID 154825703
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-[3-(hydroxymethyl)-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-[3-(hydroxymethyl)-4-[3-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154825702) is 6-[3-(hydroxymethyl)-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-[3-(hydroxymethyl)-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-[3-(hydroxymethyl)-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)C(CO)C2)nc1.
What is the InChIKey of 6-[3-(hydroxymethyl)-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 XFVSJRXRMFYVCR-LQAIBEDLSA-N. The full InChI is InChI=1S/C28H28F3N7O4/c29-28(30,31)25-23(14-34-35-26(25)40)37-8-2-4-20(37)17-42-22-5-1-3-19(11-22)27(41)38-10-9-36(15-21(38)16-39)24-7-6-18(12-32)13-33-24/h1,3,5-7,11,13-14,20-21,25,39H,2,4,8-10,15-17H2/t20-,21?,25?/m0/s1.
What are the key properties of 6-[3-(hydroxymethyl)-4-[3-[[(2S)-1-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]pyrrolidin-2-yl]methoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[3-(hydroxymethyl)-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 583.57 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(hydroxymethyl)-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 154825702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).