4-[[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]morpholine

C27H22F2N4O2 — CID 135442727

IUPAC4-[[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]morpholine
SMILESFc1cccc(-c2cnoc2-c2c[nH]c3ncc(-c4ccc(CN5CCOCC5)cc4)cc23)c1F
InChIInChI=1S/C27H22F2N4O2/c28-24-3-1-2-20(25(24)29)23-15-32-35-26(23)22-14-31-27-21(22)12-19(13-30-27)18-6-4-17(5-7-18)16-33-8-10-34-11-9-33/h1-7,12-15H,8-11,16H2,(H,30,31)
InChIKeyUIKAECBDIFSPPC-UHFFFAOYSA-N
MW472.50 g/mol
LogP5.66
Rot. Bonds5

About 4-[[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]morpholine

4-[[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]morpholine (PubChem CID 135442727) has the molecular formula C27H22F2N4O2 and a molecular weight of 472.50 g/mol. Its IUPAC name is 4-[[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]morpholine
PubChem CID135442727
Molecular FormulaC27H22F2N4O2
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC Name4-[[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]morpholine
SMILESFc1cccc(-c2cnoc2-c2c[nH]c3ncc(-c4ccc(CN5CCOCC5)cc4)cc23)c1F
InChIInChI=1S/C27H22F2N4O2/c28-24-3-1-2-20(25(24)29)23-15-32-35-26(23)22-14-31-27-21(22)12-19(13-30-27)18-6-4-17(5-7-18)16-33-8-10-34-11-9-33/h1-7,12-15H,8-11,16H2,(H,30,31)
InChIKeyUIKAECBDIFSPPC-UHFFFAOYSA-N
XLogP5.66
TPSA67.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.50
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]morpholine?
The IUPAC name of 4-[[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]morpholine (CID 135442727) is 4-[[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]morpholine.
What is the SMILES notation for 4-[[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]morpholine?
The canonical SMILES for 4-[[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]morpholine is Fc1cccc(-c2cnoc2-c2c[nH]c3ncc(-c4ccc(CN5CCOCC5)cc4)cc23)c1F.
What is the InChIKey of 4-[[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]morpholine?
The InChIKey is UIKAECBDIFSPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N4O2/c28-24-3-1-2-20(25(24)29)23-15-32-35-26(23)22-14-31-27-21(22)12-19(13-30-27)18-6-4-17(5-7-18)16-33-8-10-34-11-9-33/h1-7,12-15H,8-11,16H2,(H,30,31).
What are the key properties of 4-[[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]morpholine?
4-[[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]morpholine has a molecular weight of 472.50 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]morpholine is sourced from PubChem (CID 135442727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).