N-[1',1'-difluoro-3-(4-fluorocyclohexa-2,4-dien-1-yl)spiro[6,7-dihydro-4H-pyrazolo[1,5-a]pyridine-5,3'-cyclobutane]-2-yl]-3,3-dimethylbutanamide

C22H28F3N3O — CID 177339346

About N-[1',1'-difluoro-3-(4-fluorocyclohexa-2,4-dien-1-yl)spiro[6,7-dihydro-4H-pyrazolo[1,5-a]pyridine-5,3'-cyclobutane]-2-yl]-3,3-dimethylbutanamide

N-[1',1'-difluoro-3-(4-fluorocyclohexa-2,4-dien-1-yl)spiro[6,7-dihydro-4H-pyrazolo[1,5-a]pyridine-5,3'-cyclobutane]-2-yl]-3,3-dimethylbutanamide (PubChem CID 177339346) has the molecular formula C22H28F3N3O and a molecular weight of 407.48 g/mol. Its IUPAC name is N-[1',1'-difluoro-3-(4-fluorocyclohexa-2,4-dien-1-yl)spiro[6,7-dihydro-4H-pyrazolo[1,5-a]pyridine-5,3'-cyclobutane]-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[1',1'-difluoro-3-(4-fluorocyclohexa-2,4-dien-1-yl)spiro[6,7-dihydro-4H-pyrazolo[1,5-a]pyridine-5,3'-cyclobutane]-2-yl]-3,3-dimethylbutanamide
• PubChem CID: 177339346
• Molecular Formula: C22H28F3N3O
• Molecular Weight: 407.48 g/mol
• Exact Mass: 407.22
• IUPAC Name: N-[1',1'-difluoro-3-(4-fluorocyclohexa-2,4-dien-1-yl)spiro[6,7-dihydro-4H-pyrazolo[1,5-a]pyridine-5,3'-cyclobutane]-2-yl]-3,3-dimethylbutanamide
• SMILES: CC(C)(C)CC(=O)Nc1nn2c(c1C1C=CC(F)=CC1)CC1(CC2)CC(F)(F)C1
• InChI: InChI=1S/C22H28F3N3O/c1-20(2,3)11-17(29)26-19-18(14-4-6-15(23)7-5-14)16-10-21(8-9-28(16)27-19)12-22(24,25)13-21/h4,6-7,14H,5,8-13H2,1-3H3,(H,26,27,29)
• InChIKey: MIHNUPFRILOOEX-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.48
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[1',1'-difluoro-3-(4-fluorocyclohexa-2,4-dien-1-yl)spiro[6,7-dihydro-4H-pyrazolo[1,5-a]pyridine-5,3'-cyclobutane]-2-yl]-3,3-dimethylbutanamide?

The IUPAC name of N-[1',1'-difluoro-3-(4-fluorocyclohexa-2,4-dien-1-yl)spiro[6,7-dihydro-4H-pyrazolo[1,5-a]pyridine-5,3'-cyclobutane]-2-yl]-3,3-dimethylbutanamide (CID 177339346) is N-[1',1'-difluoro-3-(4-fluorocyclohexa-2,4-dien-1-yl)spiro[6,7-dihydro-4H-pyrazolo[1,5-a]pyridine-5,3'-cyclobutane]-2-yl]-3,3-dimethylbutanamide.

What is the SMILES notation for N-[1',1'-difluoro-3-(4-fluorocyclohexa-2,4-dien-1-yl)spiro[6,7-dihydro-4H-pyrazolo[1,5-a]pyridine-5,3'-cyclobutane]-2-yl]-3,3-dimethylbutanamide?

The canonical SMILES for N-[1',1'-difluoro-3-(4-fluorocyclohexa-2,4-dien-1-yl)spiro[6,7-dihydro-4H-pyrazolo[1,5-a]pyridine-5,3'-cyclobutane]-2-yl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1nn2c(c1C1C=CC(F)=CC1)CC1(CC2)CC(F)(F)C1.

What is the InChIKey of N-[1',1'-difluoro-3-(4-fluorocyclohexa-2,4-dien-1-yl)spiro[6,7-dihydro-4H-pyrazolo[1,5-a]pyridine-5,3'-cyclobutane]-2-yl]-3,3-dimethylbutanamide?

The InChIKey is MIHNUPFRILOOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O/c1-20(2,3)11-17(29)26-19-18(14-4-6-15(23)7-5-14)16-10-21(8-9-28(16)27-19)12-22(24,25)13-21/h4,6-7,14H,5,8-13H2,1-3H3,(H,26,27,29).

What are the key properties of N-[1',1'-difluoro-3-(4-fluorocyclohexa-2,4-dien-1-yl)spiro[6,7-dihydro-4H-pyrazolo[1,5-a]pyridine-5,3'-cyclobutane]-2-yl]-3,3-dimethylbutanamide?

N-[1',1'-difluoro-3-(4-fluorocyclohexa-2,4-dien-1-yl)spiro[6,7-dihydro-4H-pyrazolo[1,5-a]pyridine-5,3'-cyclobutane]-2-yl]-3,3-dimethylbutanamide has a molecular weight of 407.48 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1',1'-difluoro-3-(4-fluorocyclohexa-2,4-dien-1-yl)spiro[6,7-dihydro-4H-pyrazolo[1,5-a]pyridine-5,3'-cyclobutane]-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 177339346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).