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

C28H22F5N5O3 — CID 175773037

IUPAC5-[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
SMILESCC(C)Oc1ccc(-c2c[nH]c3nccc(Oc4c(F)cc(NC5=NC[C@@H](C(F)(F)F)CO5)cc4F)c23)cc1C#N
InChIInChI=1S/C28H22F5N5O3/c1-14(2)40-22-4-3-15(7-16(22)10-34)19-12-36-26-24(19)23(5-6-35-26)41-25-20(29)8-18(9-21(25)30)38-27-37-11-17(13-39-27)28(31,32)33/h3-9,12,14,17H,11,13H2,1-2H3,(H,35,36)(H,37,38)/t17-/m1/s1
InChIKeyGKHIKBVJIMMZGE-QGZVFWFLSA-N
MW571.51 g/mol
LogP6.94
Rot. Bonds6

About 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

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 (PubChem CID 175773037) has the molecular formula C28H22F5N5O3 and a molecular weight of 571.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID175773037
Molecular FormulaC28H22F5N5O3
Molecular Weight571.51 g/mol
Exact Mass571.16
IUPAC Name5-[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
SMILESCC(C)Oc1ccc(-c2c[nH]c3nccc(Oc4c(F)cc(NC5=NC[C@@H](C(F)(F)F)CO5)cc4F)c23)cc1C#N
InChIInChI=1S/C28H22F5N5O3/c1-14(2)40-22-4-3-15(7-16(22)10-34)19-12-36-26-24(19)23(5-6-35-26)41-25-20(29)8-18(9-21(25)30)38-27-37-11-17(13-39-27)28(31,32)33/h3-9,12,14,17H,11,13H2,1-2H3,(H,35,36)(H,37,38)/t17-/m1/s1
InChIKeyGKHIKBVJIMMZGE-QGZVFWFLSA-N
XLogP6.94
TPSA104.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.51
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Oc1ccc(-c2c[nH]c3nccc(Oc4c(F)cc(NC5=NC[C@@H](C(F)(F)F)CO5)cc4F)c23)cc1C#N.
What is the InChIKey of 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?
The InChIKey is GKHIKBVJIMMZGE-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H22F5N5O3/c1-14(2)40-22-4-3-15(7-16(22)10-34)19-12-36-26-24(19)23(5-6-35-26)41-25-20(29)8-18(9-21(25)30)38-27-37-11-17(13-39-27)28(31,32)33/h3-9,12,14,17H,11,13H2,1-2H3,(H,35,36)(H,37,38)/t17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 571.51 g/mol, XLogP of 6.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175773037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).