6-[4-[2-fluoro-5-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

C30H24F4N8O3 — CID 154825735

IUPAC6-[4-[2-fluoro-5-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3cc(OCC4c5ccccc5CN4C4=CN=NC(=O)C4C(F)(F)F)cnc3F)CC2)nc1
InChIInChI=1S/C30H24F4N8O3/c31-27-22(29(44)41-9-7-40(8-10-41)25-6-5-18(12-35)13-36-25)11-20(14-37-27)45-17-24-21-4-2-1-3-19(21)16-42(24)23-15-38-39-28(43)26(23)30(32,33)34/h1-6,11,13-15,24,26H,7-10,16-17H2
InChIKeyUDSWYMBIXDRSAS-UHFFFAOYSA-N
MW620.57 g/mol
LogP4.40
Rot. Bonds6

About 6-[4-[2-fluoro-5-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[2-fluoro-5-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154825735) has the molecular formula C30H24F4N8O3 and a molecular weight of 620.57 g/mol. Its IUPAC name is 6-[4-[2-fluoro-5-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[2-fluoro-5-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID154825735
Molecular FormulaC30H24F4N8O3
Molecular Weight620.57 g/mol
Exact Mass620.19
IUPAC Name6-[4-[2-fluoro-5-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3cc(OCC4c5ccccc5CN4C4=CN=NC(=O)C4C(F)(F)F)cnc3F)CC2)nc1
InChIInChI=1S/C30H24F4N8O3/c31-27-22(29(44)41-9-7-40(8-10-41)25-6-5-18(12-35)13-36-25)11-20(14-37-27)45-17-24-21-4-2-1-3-19(21)16-42(24)23-15-38-39-28(43)26(23)30(32,33)34/h1-6,11,13-15,24,26H,7-10,16-17H2
InChIKeyUDSWYMBIXDRSAS-UHFFFAOYSA-N
XLogP4.40
TPSA127.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.57
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-[4-[2-fluoro-5-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-3-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

(7R)-2-[(3R,4R)-3-fluoro-4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129278406
2-[(3aR,7aR)-6-[2-(2,2-difluoroethoxy)pyridine-3-carbonyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile
CID 121417337
2-[(3aR, 7aR)-6-{[2-(2,2,2-trifluoroethoxy)pyridin-3-yl]carbonyl}octahydro-1H-pyrrolo[2,3-c]pyridin-1-yl]pyridine-4-carbonitrile
CID 121417349
US10144734, Example 383
CID 134434741
US10144734, Example 616
CID 134434860
US10144734, Example 731
CID 134435621
US10144734, Example 773
CID 134435779
US10112942, Example 263
CID 134437078
US10550105, Example 18A
CID 154825685
US10550105, Example 18B
CID 154825686
US10550105, Example 30B
CID 154825699
US10550105, Example 33
CID 154825702

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-fluoro-5-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[2-fluoro-5-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154825735) is 6-[4-[2-fluoro-5-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[2-fluoro-5-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[2-fluoro-5-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)c3cc(OCC4c5ccccc5CN4C4=CN=NC(=O)C4C(F)(F)F)cnc3F)CC2)nc1.
What is the InChIKey of 6-[4-[2-fluoro-5-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is UDSWYMBIXDRSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F4N8O3/c31-27-22(29(44)41-9-7-40(8-10-41)25-6-5-18(12-35)13-36-25)11-20(14-37-27)45-17-24-21-4-2-1-3-19(21)16-42(24)23-15-38-39-28(43)26(23)30(32,33)34/h1-6,11,13-15,24,26H,7-10,16-17H2.
What are the key properties of 6-[4-[2-fluoro-5-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[2-fluoro-5-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 620.57 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-fluoro-5-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-1-yl]methoxy]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154825735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).