(5R)-2-[4-[[3-(3-cyano-4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-(hydroxymethyl)-4,6-dihydro-1,3-oxazine-5-carbonitrile

C29H24F2N6O4 — CID 175773018

IUPAC(5R)-2-[4-[[3-(3-cyano-4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-(hydroxymethyl)-4,6-dihydro-1,3-oxazine-5-carbonitrile
SMILESCC(C)Oc1ccc(-c2c[nH]c3nccc(Oc4c(F)cc(NC5=NC[C@@](C#N)(CO)CO5)cc4F)c23)cc1C#N
InChIInChI=1S/C29H24F2N6O4/c1-16(2)40-23-4-3-17(7-18(23)10-32)20-11-35-27-25(20)24(5-6-34-27)41-26-21(30)8-19(9-22(26)31)37-28-36-13-29(12-33,14-38)15-39-28/h3-9,11,16,38H,13-15H2,1-2H3,(H,34,35)(H,36,37)/t29-/m0/s1
InChIKeyMSHOFPQMWSYVDQ-LJAQVGFWSA-N
MW558.55 g/mol
LogP5.26
Rot. Bonds7

About (5R)-2-[4-[[3-(3-cyano-4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-(hydroxymethyl)-4,6-dihydro-1,3-oxazine-5-carbonitrile

(5R)-2-[4-[[3-(3-cyano-4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-(hydroxymethyl)-4,6-dihydro-1,3-oxazine-5-carbonitrile (PubChem CID 175773018) has the molecular formula C29H24F2N6O4 and a molecular weight of 558.55 g/mol. Its IUPAC name is (5R)-2-[4-[[3-(3-cyano-4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-(hydroxymethyl)-4,6-dihydro-1,3-oxazine-5-carbonitrile.

Molecular Properties

Compound Name(5R)-2-[4-[[3-(3-cyano-4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-(hydroxymethyl)-4,6-dihydro-1,3-oxazine-5-carbonitrile
PubChem CID175773018
Molecular FormulaC29H24F2N6O4
Molecular Weight558.55 g/mol
Exact Mass558.18
IUPAC Name(5R)-2-[4-[[3-(3-cyano-4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-(hydroxymethyl)-4,6-dihydro-1,3-oxazine-5-carbonitrile
SMILESCC(C)Oc1ccc(-c2c[nH]c3nccc(Oc4c(F)cc(NC5=NC[C@@](C#N)(CO)CO5)cc4F)c23)cc1C#N
InChIInChI=1S/C29H24F2N6O4/c1-16(2)40-23-4-3-17(7-18(23)10-32)20-11-35-27-25(20)24(5-6-34-27)41-26-21(30)8-19(9-22(26)31)37-28-36-13-29(12-33,14-38)15-39-28/h3-9,11,16,38H,13-15H2,1-2H3,(H,34,35)(H,36,37)/t29-/m0/s1
InChIKeyMSHOFPQMWSYVDQ-LJAQVGFWSA-N
XLogP5.26
TPSA148.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.55
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (5R)-2-[4-[[3-(3-cyano-4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-(hydroxymethyl)-4,6-dihydro-1,3-oxazine-5-carbonitrile with MolForge

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Related Compounds

5-[4-[2,6-difluoro-4-[[(5R)-5-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxybenzonitrile
CID 175773037
4-[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]-2-(trifluoromethyl)benzonitrile
CID 137435521
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
5-[4-[2,6-difluoro-4-[[(5R)-5-[(1-methylpyrazol-4-yl)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxybenzonitrile
CID 175773000
5-[4-[2,6-difluoro-4-[[5-[(1-methylpyrazol-4-yl)methyl]-5,6-dihydro-4H-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-propan-2-yloxybenzonitrile
CID 137424153
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-(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
[(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
3-[4-[2,6-difluoro-4-[[(5R)-5-(hydroxymethyl)-5-propan-2-yl-4,6-dihydro-1,3-oxazin-2-yl]amino]phenoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]propanenitrile
CID 175772884
[(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
[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 (5R)-2-[4-[[3-(3-cyano-4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-(hydroxymethyl)-4,6-dihydro-1,3-oxazine-5-carbonitrile?
The IUPAC name of (5R)-2-[4-[[3-(3-cyano-4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-(hydroxymethyl)-4,6-dihydro-1,3-oxazine-5-carbonitrile (CID 175773018) is (5R)-2-[4-[[3-(3-cyano-4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-(hydroxymethyl)-4,6-dihydro-1,3-oxazine-5-carbonitrile.
What is the SMILES notation for (5R)-2-[4-[[3-(3-cyano-4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-(hydroxymethyl)-4,6-dihydro-1,3-oxazine-5-carbonitrile?
The canonical SMILES for (5R)-2-[4-[[3-(3-cyano-4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-(hydroxymethyl)-4,6-dihydro-1,3-oxazine-5-carbonitrile is CC(C)Oc1ccc(-c2c[nH]c3nccc(Oc4c(F)cc(NC5=NC[C@@](C#N)(CO)CO5)cc4F)c23)cc1C#N.
What is the InChIKey of (5R)-2-[4-[[3-(3-cyano-4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-(hydroxymethyl)-4,6-dihydro-1,3-oxazine-5-carbonitrile?
The InChIKey is MSHOFPQMWSYVDQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H24F2N6O4/c1-16(2)40-23-4-3-17(7-18(23)10-32)20-11-35-27-25(20)24(5-6-34-27)41-26-21(30)8-19(9-22(26)31)37-28-36-13-29(12-33,14-38)15-39-28/h3-9,11,16,38H,13-15H2,1-2H3,(H,34,35)(H,36,37)/t29-/m0/s1.
What are the key properties of (5R)-2-[4-[[3-(3-cyano-4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-(hydroxymethyl)-4,6-dihydro-1,3-oxazine-5-carbonitrile?
(5R)-2-[4-[[3-(3-cyano-4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-(hydroxymethyl)-4,6-dihydro-1,3-oxazine-5-carbonitrile has a molecular weight of 558.55 g/mol, XLogP of 5.26, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-[4-[[3-(3-cyano-4-propan-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-3,5-difluoroanilino]-5-(hydroxymethyl)-4,6-dihydro-1,3-oxazine-5-carbonitrile is sourced from PubChem (CID 175773018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).