[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

C24H22F5N3O3 — CID 167702453

About [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

[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 (PubChem CID 167702453) has the molecular formula C24H22F5N3O3 and a molecular weight of 495.45 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 167702453
• Molecular Formula: C24H22F5N3O3
• Molecular Weight: 495.45 g/mol
• Exact Mass: 495.16
• IUPAC Name: [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
• SMILES: CC1(CO)CN=C(Cc2cc(F)c(Oc3ccnc4[nH]cc(C5(C(F)(F)F)CC5)c34)c(F)c2)OC1
• InChI: InChI=1S/C24H22F5N3O3/c1-22(11-33)10-32-18(34-12-22)8-13-6-15(25)20(16(26)7-13)35-17-2-5-30-21-19(17)14(9-31-21)23(3-4-23)24(27,28)29/h2,5-7,9,33H,3-4,8,10-12H2,1H3,(H,30,31)
• InChIKey: YPGLBGLFAHUXQZ-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 79.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.45
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is CC1(CO)CN=C(Cc2cc(F)c(Oc3ccnc4[nH]cc(C5(C(F)(F)F)CC5)c34)c(F)c2)OC1.

What is the InChIKey of [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?

The InChIKey is YPGLBGLFAHUXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F5N3O3/c1-22(11-33)10-32-18(34-12-22)8-13-6-15(25)20(16(26)7-13)35-17-2-5-30-21-19(17)14(9-31-21)23(3-4-23)24(27,28)29/h2,5-7,9,33H,3-4,8,10-12H2,1H3,(H,30,31).

What are the key properties of [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?

[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 has a molecular weight of 495.45 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 167702453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).