2-(3,3-difluorocyclobutyl)-N-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]acetamide;ethane

C22H27F6N3O — CID 177339374

About 2-(3,3-difluorocyclobutyl)-N-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]acetamide;ethane

2-(3,3-difluorocyclobutyl)-N-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]acetamide;ethane (PubChem CID 177339374) has the molecular formula C22H27F6N3O and a molecular weight of 463.47 g/mol. Its IUPAC name is 2-(3,3-difluorocyclobutyl)-N-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]acetamide;ethane.

Molecular Properties

• Compound Name: 2-(3,3-difluorocyclobutyl)-N-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]acetamide;ethane
• PubChem CID: 177339374
• Molecular Formula: C22H27F6N3O
• Molecular Weight: 463.47 g/mol
• Exact Mass: 463.21
• IUPAC Name: 2-(3,3-difluorocyclobutyl)-N-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]acetamide;ethane
• SMILES: CC.O=C(CC1CC(F)(F)C1)Nc1nn2c(c1C1C=CC(F)=CC1)CC(C(F)(F)F)CC2
• InChI: InChI=1S/C20H21F6N3O.C2H6/c21-14-3-1-12(2-4-14)17-15-8-13(20(24,25)26)5-6-29(15)28-18(17)27-16(30)7-11-9-19(22,23)10-11;1-2/h1,3-4,11-13H,2,5-10H2,(H,27,28,30);1-2H3
• InChIKey: NYEXYKCQGVKFFB-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.47
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclobutyl)-N-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]acetamide;ethane?

The IUPAC name of 2-(3,3-difluorocyclobutyl)-N-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]acetamide;ethane (CID 177339374) is 2-(3,3-difluorocyclobutyl)-N-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]acetamide;ethane.

What is the SMILES notation for 2-(3,3-difluorocyclobutyl)-N-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]acetamide;ethane?

The canonical SMILES for 2-(3,3-difluorocyclobutyl)-N-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]acetamide;ethane is CC.O=C(CC1CC(F)(F)C1)Nc1nn2c(c1C1C=CC(F)=CC1)CC(C(F)(F)F)CC2.

What is the InChIKey of 2-(3,3-difluorocyclobutyl)-N-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]acetamide;ethane?

The InChIKey is NYEXYKCQGVKFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6N3O.C2H6/c21-14-3-1-12(2-4-14)17-15-8-13(20(24,25)26)5-6-29(15)28-18(17)27-16(30)7-11-9-19(22,23)10-11;1-2/h1,3-4,11-13H,2,5-10H2,(H,27,28,30);1-2H3.

What are the key properties of 2-(3,3-difluorocyclobutyl)-N-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]acetamide;ethane?

2-(3,3-difluorocyclobutyl)-N-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]acetamide;ethane has a molecular weight of 463.47 g/mol, XLogP of 6.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,3-difluorocyclobutyl)-N-[3-(4-fluorocyclohexa-2,4-dien-1-yl)-5-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]acetamide;ethane is sourced from PubChem (CID 177339374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).