2,4-difluoro-N-methyl-3-[(3-methyl-4-pyridin-2-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]aniline;5-fluoro-2-methoxypyridine-3-carbaldehyde;formaldehyde;molecular hydrogen

C28H29F3N6O4 — CID 164593278

IUPAC2,4-difluoro-N-methyl-3-[(3-methyl-4-pyridin-2-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]aniline;5-fluoro-2-methoxypyridine-3-carbaldehyde;formaldehyde;molecular hydrogen
SMILESC=O.CNc1ccc(F)c(COc2cnc3n[nH]c(C)c3c2-c2ccccn2)c1F.COc1ncc(F)cc1C=O.[H][H].[H][H]
InChIInChI=1S/C20H17F2N5O.C7H6FNO2.CH2O.2H2/c1-11-17-18(14-5-3-4-8-24-14)16(9-25-20(17)27-26-11)28-10-12-13(21)6-7-15(23-2)19(12)22;1-11-7-5(4-10)2-6(8)3-9-7;1-2;;/h3-9,23H,10H2,1-2H3,(H,25,26,27);2-4H,1H3;1H2;2*1H
InChIKeyIJOVGIQGKDEPCT-UHFFFAOYSA-N
MW570.57 g/mol
LogP5.58
Rot. Bonds7

About 2,4-difluoro-N-methyl-3-[(3-methyl-4-pyridin-2-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]aniline;5-fluoro-2-methoxypyridine-3-carbaldehyde;formaldehyde;molecular hydrogen

2,4-difluoro-N-methyl-3-[(3-methyl-4-pyridin-2-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]aniline;5-fluoro-2-methoxypyridine-3-carbaldehyde;formaldehyde;molecular hydrogen (PubChem CID 164593278) has the molecular formula C28H29F3N6O4 and a molecular weight of 570.57 g/mol. Its IUPAC name is 2,4-difluoro-N-methyl-3-[(3-methyl-4-pyridin-2-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]aniline;5-fluoro-2-methoxypyridine-3-carbaldehyde;formaldehyde;molecular hydrogen.

Molecular Properties

Compound Name2,4-difluoro-N-methyl-3-[(3-methyl-4-pyridin-2-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]aniline;5-fluoro-2-methoxypyridine-3-carbaldehyde;formaldehyde;molecular hydrogen
PubChem CID164593278
Molecular FormulaC28H29F3N6O4
Molecular Weight570.57 g/mol
Exact Mass570.22
IUPAC Name2,4-difluoro-N-methyl-3-[(3-methyl-4-pyridin-2-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]aniline;5-fluoro-2-methoxypyridine-3-carbaldehyde;formaldehyde;molecular hydrogen
SMILESC=O.CNc1ccc(F)c(COc2cnc3n[nH]c(C)c3c2-c2ccccn2)c1F.COc1ncc(F)cc1C=O.[H][H].[H][H]
InChIInChI=1S/C20H17F2N5O.C7H6FNO2.CH2O.2H2/c1-11-17-18(14-5-3-4-8-24-14)16(9-25-20(17)27-26-11)28-10-12-13(21)6-7-15(23-2)19(12)22;1-11-7-5(4-10)2-6(8)3-9-7;1-2;;/h3-9,23H,10H2,1-2H3,(H,25,26,27);2-4H,1H3;1H2;2*1H
InChIKeyIJOVGIQGKDEPCT-UHFFFAOYSA-N
XLogP5.58
TPSA131.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.57
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2,4-difluoro-N-methyl-3-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]aniline;5-fluoro-2,3-dimethylpyridine;formaldehyde
CID 164593621
N-[2,4-difluoro-3-[(4-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]phenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide
CID 164593242
2,4-difluoro-N-methyl-3-(1H-pyrazolo[3,4-b]pyridin-5-yloxymethyl)aniline
CID 164593545
N-[3,5-difluoro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]-2-pyridinyl]-5-fluoro-2-methoxypyridine-3-sulfonamide
CID 171465695
5-fluoro-6-methoxy-4-methylpyridine-3-carbaldehyde
CID 163233411
formaldehyde;2-methoxypyridine;2-methoxypyridine-3-carbaldehyde
CID 160654642
3-[(5E)-4-ethenyl-5-[1-(1H-imidazol-2-yl)ethylidene]pyrazin-2-yl]-2,4-difluoro-N-methylaniline;5-fluoro-2-methoxy-3-methylpyridine;formaldehyde
CID 164594821
3-fluoro-2-methoxy-5-pyridin-2-ylpyridine
CID 175955577
4-(5-fluoro-2-methoxy-3-pyridinyl)-N-methylbut-3-en-1-amine
CID 170495839
4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-ene-1-thiol
CID 170478403
methyl 3-(5-fluoro-2-methoxy-3-pyridinyl)prop-2-enoate
CID 169479055
2-(2,6-difluoro-3-phenylmethoxyphenyl)pyridine
CID 174635964

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-methyl-3-[(3-methyl-4-pyridin-2-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]aniline;5-fluoro-2-methoxypyridine-3-carbaldehyde;formaldehyde;molecular hydrogen?
The IUPAC name of 2,4-difluoro-N-methyl-3-[(3-methyl-4-pyridin-2-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]aniline;5-fluoro-2-methoxypyridine-3-carbaldehyde;formaldehyde;molecular hydrogen (CID 164593278) is 2,4-difluoro-N-methyl-3-[(3-methyl-4-pyridin-2-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]aniline;5-fluoro-2-methoxypyridine-3-carbaldehyde;formaldehyde;molecular hydrogen.
What is the SMILES notation for 2,4-difluoro-N-methyl-3-[(3-methyl-4-pyridin-2-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]aniline;5-fluoro-2-methoxypyridine-3-carbaldehyde;formaldehyde;molecular hydrogen?
The canonical SMILES for 2,4-difluoro-N-methyl-3-[(3-methyl-4-pyridin-2-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]aniline;5-fluoro-2-methoxypyridine-3-carbaldehyde;formaldehyde;molecular hydrogen is C=O.CNc1ccc(F)c(COc2cnc3n[nH]c(C)c3c2-c2ccccn2)c1F.COc1ncc(F)cc1C=O.[H][H].[H][H].
What is the InChIKey of 2,4-difluoro-N-methyl-3-[(3-methyl-4-pyridin-2-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]aniline;5-fluoro-2-methoxypyridine-3-carbaldehyde;formaldehyde;molecular hydrogen?
The InChIKey is IJOVGIQGKDEPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O.C7H6FNO2.CH2O.2H2/c1-11-17-18(14-5-3-4-8-24-14)16(9-25-20(17)27-26-11)28-10-12-13(21)6-7-15(23-2)19(12)22;1-11-7-5(4-10)2-6(8)3-9-7;1-2;;/h3-9,23H,10H2,1-2H3,(H,25,26,27);2-4H,1H3;1H2;2*1H.
What are the key properties of 2,4-difluoro-N-methyl-3-[(3-methyl-4-pyridin-2-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]aniline;5-fluoro-2-methoxypyridine-3-carbaldehyde;formaldehyde;molecular hydrogen?
2,4-difluoro-N-methyl-3-[(3-methyl-4-pyridin-2-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]aniline;5-fluoro-2-methoxypyridine-3-carbaldehyde;formaldehyde;molecular hydrogen has a molecular weight of 570.57 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-methyl-3-[(3-methyl-4-pyridin-2-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)oxymethyl]aniline;5-fluoro-2-methoxypyridine-3-carbaldehyde;formaldehyde;molecular hydrogen is sourced from PubChem (CID 164593278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).