4-[3-[5-(difluoromethyl)-1H-pyrazol-4-yl]-4-[(8-fluoro-1,2-dioxaspiro[4.5]decan-8-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

C25H26F3N5O3 — CID 90426301

About 4-[3-[5-(difluoromethyl)-1H-pyrazol-4-yl]-4-[(8-fluoro-1,2-dioxaspiro[4.5]decan-8-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

4-[3-[5-(difluoromethyl)-1H-pyrazol-4-yl]-4-[(8-fluoro-1,2-dioxaspiro[4.5]decan-8-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 90426301) has the molecular formula C25H26F3N5O3 and a molecular weight of 501.51 g/mol. Its IUPAC name is 4-[3-[5-(difluoromethyl)-1H-pyrazol-4-yl]-4-[(8-fluoro-1,2-dioxaspiro[4.5]decan-8-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: 4-[3-[5-(difluoromethyl)-1H-pyrazol-4-yl]-4-[(8-fluoro-1,2-dioxaspiro[4.5]decan-8-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 90426301
• Molecular Formula: C25H26F3N5O3
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.20
• IUPAC Name: 4-[3-[5-(difluoromethyl)-1H-pyrazol-4-yl]-4-[(8-fluoro-1,2-dioxaspiro[4.5]decan-8-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• SMILES: Cc1noc(C)c1-c1cc2ncc(-c3cn[nH]c3C(F)F)c-2n(CC2(F)CCC3(CCOO3)CC2)c1
• InChI: InChI=1S/C25H26F3N5O3/c1-14-20(15(2)35-32-14)16-9-19-22(18(10-29-19)17-11-30-31-21(17)23(26)27)33(12-16)13-24(28)3-5-25(6-4-24)7-8-34-36-25/h9-12,23H,3-8,13H2,1-2H3,(H,30,31)
• InChIKey: SVCQQWLKPKUZPU-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 90.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(difluoromethyl)-1H-pyrazol-4-yl]-4-[(8-fluoro-1,2-dioxaspiro[4.5]decan-8-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The IUPAC name of 4-[3-[5-(difluoromethyl)-1H-pyrazol-4-yl]-4-[(8-fluoro-1,2-dioxaspiro[4.5]decan-8-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 90426301) is 4-[3-[5-(difluoromethyl)-1H-pyrazol-4-yl]-4-[(8-fluoro-1,2-dioxaspiro[4.5]decan-8-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

What is the SMILES notation for 4-[3-[5-(difluoromethyl)-1H-pyrazol-4-yl]-4-[(8-fluoro-1,2-dioxaspiro[4.5]decan-8-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The canonical SMILES for 4-[3-[5-(difluoromethyl)-1H-pyrazol-4-yl]-4-[(8-fluoro-1,2-dioxaspiro[4.5]decan-8-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cc2ncc(-c3cn[nH]c3C(F)F)c-2n(CC2(F)CCC3(CCOO3)CC2)c1.

What is the InChIKey of 4-[3-[5-(difluoromethyl)-1H-pyrazol-4-yl]-4-[(8-fluoro-1,2-dioxaspiro[4.5]decan-8-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The InChIKey is SVCQQWLKPKUZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O3/c1-14-20(15(2)35-32-14)16-9-19-22(18(10-29-19)17-11-30-31-21(17)23(26)27)33(12-16)13-24(28)3-5-25(6-4-24)7-8-34-36-25/h9-12,23H,3-8,13H2,1-2H3,(H,30,31).

What are the key properties of 4-[3-[5-(difluoromethyl)-1H-pyrazol-4-yl]-4-[(8-fluoro-1,2-dioxaspiro[4.5]decan-8-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

4-[3-[5-(difluoromethyl)-1H-pyrazol-4-yl]-4-[(8-fluoro-1,2-dioxaspiro[4.5]decan-8-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 501.51 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-(difluoromethyl)-1H-pyrazol-4-yl]-4-[(8-fluoro-1,2-dioxaspiro[4.5]decan-8-yl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 90426301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).