3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[4-(difluoromethoxy)phenyl]-2-pyridinyl]amino]methyl]oxolan-3-ol

C25H30F2N2O3 — CID 169259827

IUPAC3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[4-(difluoromethoxy)phenyl]-2-pyridinyl]amino]methyl]oxolan-3-ol
SMILESC/C=C\C=c1\c(NCC2(O)CCOC2)ncc(-c2ccc(OC(F)F)cc2)\c1=C/CCC
InChIInChI=1S/C25H30F2N2O3/c1-3-5-7-20-21(8-6-4-2)23(29-16-25(30)13-14-31-17-25)28-15-22(20)18-9-11-19(12-10-18)32-24(26)27/h4,6-12,15,24,30H,3,5,13-14,16-17H2,1-2H3,(H,28,29)/b6-4-,20-7-,21-8+
InChIKeyOINVIGFKBXSHFQ-RFNUJHOWSA-N
MW444.52 g/mol
LogP3.85
Rot. Bonds9

About 3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[4-(difluoromethoxy)phenyl]-2-pyridinyl]amino]methyl]oxolan-3-ol

3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[4-(difluoromethoxy)phenyl]-2-pyridinyl]amino]methyl]oxolan-3-ol (PubChem CID 169259827) has the molecular formula C25H30F2N2O3 and a molecular weight of 444.52 g/mol. Its IUPAC name is 3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[4-(difluoromethoxy)phenyl]-2-pyridinyl]amino]methyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[4-(difluoromethoxy)phenyl]-2-pyridinyl]amino]methyl]oxolan-3-ol
PubChem CID169259827
Molecular FormulaC25H30F2N2O3
Molecular Weight444.52 g/mol
Exact Mass444.22
IUPAC Name3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[4-(difluoromethoxy)phenyl]-2-pyridinyl]amino]methyl]oxolan-3-ol
SMILESC/C=C\C=c1\c(NCC2(O)CCOC2)ncc(-c2ccc(OC(F)F)cc2)\c1=C/CCC
InChIInChI=1S/C25H30F2N2O3/c1-3-5-7-20-21(8-6-4-2)23(29-16-25(30)13-14-31-17-25)28-15-22(20)18-9-11-19(12-10-18)32-24(26)27/h4,6-12,15,24,30H,3,5,13-14,16-17H2,1-2H3,(H,28,29)/b6-4-,20-7-,21-8+
InChIKeyOINVIGFKBXSHFQ-RFNUJHOWSA-N
XLogP3.85
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[4-(difluoromethoxy)phenyl]-2-pyridinyl]amino]methyl]oxolan-3-ol 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

3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]amino]methyl]oxolan-3-ol
CID 169259758
5-[(3-hydroxyoxolan-3-yl)methylamino]-3-methyl-8-[4-(trifluoromethoxy)phenyl]pyrido[4,3-d]pyrimidin-4-one
CID 170312528
3-[[(5-amino-6-ethoxypyrimidin-4-yl)amino]methyl]oxolan-3-ol
CID 106099400
3-[[(5-methyl-2-pyridinyl)amino]methyl]oxolan-3-ol
CID 103847710
3-[[(5-amino-3-bromo-2-pyridinyl)amino]methyl]oxolan-3-ol
CID 106099466
3-[[(2-amino-5-methylpyrimidin-4-yl)amino]methyl]oxolan-3-ol
CID 106103341
3-[[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]oxolan-3-ol
CID 114143772
3-[[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]methyl]oxolan-3-ol
CID 106100759
3-[[(2,5-dichloropyrimidin-4-yl)amino]methyl]oxolan-3-ol
CID 106102670
3-[[[2-(difluoromethoxy)phenyl]methylamino]methyl]oxolan-3-ol
CID 103848379
N-[4-(difluoromethoxy)phenyl]-3-[4-[4-(hydroxymethyl)-6-methyl-3-pyridinyl]phenyl]oxetane-3-carboxamide
CID 159513799
3-[(2-hydroxyethylamino)methyl]oxolan-3-ol
CID 106100620

Frequently Asked Questions

What is the IUPAC name of 3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[4-(difluoromethoxy)phenyl]-2-pyridinyl]amino]methyl]oxolan-3-ol?
The IUPAC name of 3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[4-(difluoromethoxy)phenyl]-2-pyridinyl]amino]methyl]oxolan-3-ol (CID 169259827) is 3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[4-(difluoromethoxy)phenyl]-2-pyridinyl]amino]methyl]oxolan-3-ol.
What is the SMILES notation for 3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[4-(difluoromethoxy)phenyl]-2-pyridinyl]amino]methyl]oxolan-3-ol?
The canonical SMILES for 3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[4-(difluoromethoxy)phenyl]-2-pyridinyl]amino]methyl]oxolan-3-ol is C/C=C\C=c1\c(NCC2(O)CCOC2)ncc(-c2ccc(OC(F)F)cc2)\c1=C/CCC.
What is the InChIKey of 3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[4-(difluoromethoxy)phenyl]-2-pyridinyl]amino]methyl]oxolan-3-ol?
The InChIKey is OINVIGFKBXSHFQ-RFNUJHOWSA-N. The full InChI is InChI=1S/C25H30F2N2O3/c1-3-5-7-20-21(8-6-4-2)23(29-16-25(30)13-14-31-17-25)28-15-22(20)18-9-11-19(12-10-18)32-24(26)27/h4,6-12,15,24,30H,3,5,13-14,16-17H2,1-2H3,(H,28,29)/b6-4-,20-7-,21-8+.
What are the key properties of 3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[4-(difluoromethoxy)phenyl]-2-pyridinyl]amino]methyl]oxolan-3-ol?
3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[4-(difluoromethoxy)phenyl]-2-pyridinyl]amino]methyl]oxolan-3-ol has a molecular weight of 444.52 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(3E,4E)-3-[(Z)-but-2-enylidene]-4-butylidene-5-[4-(difluoromethoxy)phenyl]-2-pyridinyl]amino]methyl]oxolan-3-ol is sourced from PubChem (CID 169259827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).