[2-[4-[[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol

C24H24F2N6O3 — CID 137424175

IUPAC[2-[4-[[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
SMILESCCn1nccc1-c1c[nH]c2nccc(Oc3c(F)cc(NC4=NCC(C)(CO)CO4)cc3F)c12
InChIInChI=1S/C24H24F2N6O3/c1-3-32-18(4-7-30-32)15-10-28-22-20(15)19(5-6-27-22)35-21-16(25)8-14(9-17(21)26)31-23-29-11-24(2,12-33)13-34-23/h4-10,33H,3,11-13H2,1-2H3,(H,27,28)(H,29,31)
InChIKeyMSRKWQJYNBYLKY-UHFFFAOYSA-N
MW482.49 g/mol
LogP4.31
Rot. Bonds6

About [2-[4-[[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol

[2-[4-[[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol (PubChem CID 137424175) has the molecular formula C24H24F2N6O3 and a molecular weight of 482.49 g/mol. Its IUPAC name is [2-[4-[[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol.

Molecular Properties

Compound Name[2-[4-[[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
PubChem CID137424175
Molecular FormulaC24H24F2N6O3
Molecular Weight482.49 g/mol
Exact Mass482.19
IUPAC Name[2-[4-[[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
SMILESCCn1nccc1-c1c[nH]c2nccc(Oc3c(F)cc(NC4=NCC(C)(CO)CO4)cc3F)c12
InChIInChI=1S/C24H24F2N6O3/c1-3-32-18(4-7-30-32)15-10-28-22-20(15)19(5-6-27-22)35-21-16(25)8-14(9-17(21)26)31-23-29-11-24(2,12-33)13-34-23/h4-10,33H,3,11-13H2,1-2H3,(H,27,28)(H,29,31)
InChIKeyMSRKWQJYNBYLKY-UHFFFAOYSA-N
XLogP4.31
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [2-[4-[[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol with MolForge

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Related Compounds

3-{[(E)-({4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl}methylidene)amino]oxy}propan-1-ol
CID 23646068
1-(4-(benzyloxy)phenyl)-3-(3-(1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl)phenyl)urea
CID 44587530
N-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 155126886
Trk-IN-6
CID 155668394
4-butoxy-2-(4-fluorophenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 10833355
1-(2-{[4-({3-fluoro-4-[(6-methylpyridin-3-yl)oxy]phenyl}amino)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]oxy}ethyl)piperidin-4-ol
CID 11670167
1-{2-[(4-{[3-methyl-4-(pyridin-2-ylmethoxy)phenyl]amino}-1H-pyrazolo[3,4-d]pyrimidin-3-yl)oxy]ethyl}piperidin-4-ol
CID 44455330
1-(3-(1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl)phenyl)-3-(3-methoxyphenyl)urea
CID 44587583
6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(4-(trifluoromethoxy)phenyl)pyrimidin-4-amine
CID 49781220
1-((tetrahydrofuran-3-yl)methyl)-N-(4-(trifluoromethoxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 49782108
4-methoxy-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 54766931
N-[[5-(6-methylpyridin-2-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]-4-(trifluoromethoxy)aniline
CID 54767087

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol?
The IUPAC name of [2-[4-[[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol (CID 137424175) is [2-[4-[[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol.
What is the SMILES notation for [2-[4-[[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol?
The canonical SMILES for [2-[4-[[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol is CCn1nccc1-c1c[nH]c2nccc(Oc3c(F)cc(NC4=NCC(C)(CO)CO4)cc3F)c12.
What is the InChIKey of [2-[4-[[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol?
The InChIKey is MSRKWQJYNBYLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O3/c1-3-32-18(4-7-30-32)15-10-28-22-20(15)19(5-6-27-22)35-21-16(25)8-14(9-17(21)26)31-23-29-11-24(2,12-33)13-34-23/h4-10,33H,3,11-13H2,1-2H3,(H,27,28)(H,29,31).
What are the key properties of [2-[4-[[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol?
[2-[4-[[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol has a molecular weight of 482.49 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[3-(2-ethylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol is sourced from PubChem (CID 137424175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).