6-fluoropyridine-3-carbaldehyde;6-[2-[[[furan-2-yl(hydroxy)methyl]-methylamino]methyl]phenoxy]hexanoic acid

C25H29FN2O6 — CID 145060785

IUPAC6-fluoropyridine-3-carbaldehyde;6-[2-[[[furan-2-yl(hydroxy)methyl]-methylamino]methyl]phenoxy]hexanoic acid
SMILESCN(Cc1ccccc1OCCCCCC(=O)O)C(O)c1ccco1.O=Cc1ccc(F)nc1
InChIInChI=1S/C19H25NO5.C6H4FNO/c1-20(19(23)17-10-7-13-25-17)14-15-8-4-5-9-16(15)24-12-6-2-3-11-18(21)22;7-6-2-1-5(4-9)3-8-6/h4-5,7-10,13,19,23H,2-3,6,11-12,14H2,1H3,(H,21,22);1-4H
InChIKeyYPPBAJHBXLMDLE-UHFFFAOYSA-N
MW472.51 g/mol
LogP4.46
Rot. Bonds12

About 6-fluoropyridine-3-carbaldehyde;6-[2-[[[furan-2-yl(hydroxy)methyl]-methylamino]methyl]phenoxy]hexanoic acid

6-fluoropyridine-3-carbaldehyde;6-[2-[[[furan-2-yl(hydroxy)methyl]-methylamino]methyl]phenoxy]hexanoic acid (PubChem CID 145060785) has the molecular formula C25H29FN2O6 and a molecular weight of 472.51 g/mol. Its IUPAC name is 6-fluoropyridine-3-carbaldehyde;6-[2-[[[furan-2-yl(hydroxy)methyl]-methylamino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-fluoropyridine-3-carbaldehyde;6-[2-[[[furan-2-yl(hydroxy)methyl]-methylamino]methyl]phenoxy]hexanoic acid
PubChem CID145060785
Molecular FormulaC25H29FN2O6
Molecular Weight472.51 g/mol
Exact Mass472.20
IUPAC Name6-fluoropyridine-3-carbaldehyde;6-[2-[[[furan-2-yl(hydroxy)methyl]-methylamino]methyl]phenoxy]hexanoic acid
SMILESCN(Cc1ccccc1OCCCCCC(=O)O)C(O)c1ccco1.O=Cc1ccc(F)nc1
InChIInChI=1S/C19H25NO5.C6H4FNO/c1-20(19(23)17-10-7-13-25-17)14-15-8-4-5-9-16(15)24-12-6-2-3-11-18(21)22;7-6-2-1-5(4-9)3-8-6/h4-5,7-10,13,19,23H,2-3,6,11-12,14H2,1H3,(H,21,22);1-4H
InChIKeyYPPBAJHBXLMDLE-UHFFFAOYSA-N
XLogP4.46
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-[2-[[benzyl(methyl)amino]-dihydroxymethyl]phenoxy]hexanoic acid;4-(furan-2-yl)benzaldehyde
CID 145061145
6-[2-[[(6-fluoropyridine-3-carbonyl)amino]methyl]phenoxy]hexanoic acid
CID 123766633
4-(furan-2-yl)benzaldehyde;6-[2-[hydroxy(methylamino)methyl]phenoxy]hexanoic acid
CID 145060661
5-(2-ethylphenoxy)pentanoic acid
CID 43351498
6-[2-[2-[4-fluoro-5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-3-methylbutyl]phenoxy]hexanoic acid
CID 154594052
6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]amino]methyl]phenoxy]hexanoic acid
CID 130304167
6-[2-[dideuterio-[[2-(furan-2-yl)-1,3-thiazole-5-carbonyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270670
5-[2-[[[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]-propan-2-ylamino]methyl]phenoxy]pentanoic acid
CID 121277073
6-[2-[[2-deuteriopropan-2-yl-[5-(furan-2-yl)thiophene-2-carbonyl]amino]methyl]phenoxy]hexanoic acid
CID 121270187
6-[2-[[cyclopentyl-[4-(furan-2-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid
CID 86281299
7-(2-methylphenoxy)heptanoic acid
CID 92930643
6-[2-[[2-deuteriopropan-2-yl-[4-(furan-2-yl)piperidine-1-carbonyl]amino]methyl]phenoxy]hexanoic acid
CID 130304169

Frequently Asked Questions

What is the IUPAC name of 6-fluoropyridine-3-carbaldehyde;6-[2-[[[furan-2-yl(hydroxy)methyl]-methylamino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-fluoropyridine-3-carbaldehyde;6-[2-[[[furan-2-yl(hydroxy)methyl]-methylamino]methyl]phenoxy]hexanoic acid (CID 145060785) is 6-fluoropyridine-3-carbaldehyde;6-[2-[[[furan-2-yl(hydroxy)methyl]-methylamino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-fluoropyridine-3-carbaldehyde;6-[2-[[[furan-2-yl(hydroxy)methyl]-methylamino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-fluoropyridine-3-carbaldehyde;6-[2-[[[furan-2-yl(hydroxy)methyl]-methylamino]methyl]phenoxy]hexanoic acid is CN(Cc1ccccc1OCCCCCC(=O)O)C(O)c1ccco1.O=Cc1ccc(F)nc1.
What is the InChIKey of 6-fluoropyridine-3-carbaldehyde;6-[2-[[[furan-2-yl(hydroxy)methyl]-methylamino]methyl]phenoxy]hexanoic acid?
The InChIKey is YPPBAJHBXLMDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5.C6H4FNO/c1-20(19(23)17-10-7-13-25-17)14-15-8-4-5-9-16(15)24-12-6-2-3-11-18(21)22;7-6-2-1-5(4-9)3-8-6/h4-5,7-10,13,19,23H,2-3,6,11-12,14H2,1H3,(H,21,22);1-4H.
What are the key properties of 6-fluoropyridine-3-carbaldehyde;6-[2-[[[furan-2-yl(hydroxy)methyl]-methylamino]methyl]phenoxy]hexanoic acid?
6-fluoropyridine-3-carbaldehyde;6-[2-[[[furan-2-yl(hydroxy)methyl]-methylamino]methyl]phenoxy]hexanoic acid has a molecular weight of 472.51 g/mol, XLogP of 4.46, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoropyridine-3-carbaldehyde;6-[2-[[[furan-2-yl(hydroxy)methyl]-methylamino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 145060785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).