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

C25H22F3N5O3 — CID 167695631

IUPAC[2-[[4-[[3-(2-cyclopropylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluorophenyl]methyl]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol
SMILESOCC1(F)CN=C(Cc2cc(F)c(Oc3ccnc4[nH]cc(-c5ccnn5C5CC5)c34)c(F)c2)OC1
InChIInChI=1S/C25H22F3N5O3/c26-17-7-14(9-21-31-11-25(28,12-34)13-35-21)8-18(27)23(17)36-20-4-5-29-24-22(20)16(10-30-24)19-3-6-32-33(19)15-1-2-15/h3-8,10,15,34H,1-2,9,11-13H2,(H,29,30)
InChIKeyXPPACPYXDZFQRN-UHFFFAOYSA-N
MW497.48 g/mol
LogP4.50
Rot. Bonds7

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

[2-[[4-[[3-(2-cyclopropylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluorophenyl]methyl]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol (PubChem CID 167695631) has the molecular formula C25H22F3N5O3 and a molecular weight of 497.48 g/mol. Its IUPAC name is [2-[[4-[[3-(2-cyclopropylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluorophenyl]methyl]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol.

Molecular Properties

Compound Name[2-[[4-[[3-(2-cyclopropylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluorophenyl]methyl]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol
PubChem CID167695631
Molecular FormulaC25H22F3N5O3
Molecular Weight497.48 g/mol
Exact Mass497.17
IUPAC Name[2-[[4-[[3-(2-cyclopropylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluorophenyl]methyl]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol
SMILESOCC1(F)CN=C(Cc2cc(F)c(Oc3ccnc4[nH]cc(-c5ccnn5C5CC5)c34)c(F)c2)OC1
InChIInChI=1S/C25H22F3N5O3/c26-17-7-14(9-21-31-11-25(28,12-34)13-35-21)8-18(27)23(17)36-20-4-5-29-24-22(20)16(10-30-24)19-3-6-32-33(19)15-1-2-15/h3-8,10,15,34H,1-2,9,11-13H2,(H,29,30)
InChIKeyXPPACPYXDZFQRN-UHFFFAOYSA-N
XLogP4.50
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

[(5R)-2-[4-[[3-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol
CID 175772998
[2-[[3,5-difluoro-4-[[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
CID 167562207
[2-[[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
CID 167560708
3-[4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]methyl]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-fluorobenzonitrile
CID 167544639
[2-[[3,5-difluoro-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]methyl]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
CID 167702453
[2-[3,5-difluoro-4-[[3-(2-fluoro-6-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol
CID 165437012
[5-fluoro-2-[3-fluoro-4-[(3-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]anilino]-4,6-dihydro-1,3-oxazin-5-yl]methanol
CID 137424152
[(5R)-2-[4-[(3-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluoroanilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
CID 175773009
5-[4-[2,6-difluoro-4-[[(5R)-5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carbonitrile
CID 175772948
2-[4-[2,6-difluoro-4-[[5-(hydroxymethyl)-5-methyl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 137435520
[(5R)-2-[3,5-difluoro-4-[[3-(2-fluoro-3-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
CID 175772922
[2-[3,5-difluoro-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
CID 137424356

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[[3-(2-cyclopropylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluorophenyl]methyl]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol?
The IUPAC name of [2-[[4-[[3-(2-cyclopropylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluorophenyl]methyl]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol (CID 167695631) is [2-[[4-[[3-(2-cyclopropylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluorophenyl]methyl]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol.
What is the SMILES notation for [2-[[4-[[3-(2-cyclopropylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluorophenyl]methyl]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol?
The canonical SMILES for [2-[[4-[[3-(2-cyclopropylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluorophenyl]methyl]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol is OCC1(F)CN=C(Cc2cc(F)c(Oc3ccnc4[nH]cc(-c5ccnn5C5CC5)c34)c(F)c2)OC1.
What is the InChIKey of [2-[[4-[[3-(2-cyclopropylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluorophenyl]methyl]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol?
The InChIKey is XPPACPYXDZFQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O3/c26-17-7-14(9-21-31-11-25(28,12-34)13-35-21)8-18(27)23(17)36-20-4-5-29-24-22(20)16(10-30-24)19-3-6-32-33(19)15-1-2-15/h3-8,10,15,34H,1-2,9,11-13H2,(H,29,30).
What are the key properties of [2-[[4-[[3-(2-cyclopropylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluorophenyl]methyl]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol?
[2-[[4-[[3-(2-cyclopropylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluorophenyl]methyl]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol has a molecular weight of 497.48 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[[3-(2-cyclopropylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluorophenyl]methyl]-5-fluoro-4,6-dihydro-1,3-oxazin-5-yl]methanol is sourced from PubChem (CID 167695631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).