N-(4-bromo-2-pyridinyl)-N-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-2-[3-(difluoromethoxy)-3-methylcyclobutyl]acetamide

C29H34BrF4N3O2 — CID 171474481

About N-(4-bromo-2-pyridinyl)-N-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-2-[3-(difluoromethoxy)-3-methylcyclobutyl]acetamide

N-(4-bromo-2-pyridinyl)-N-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-2-[3-(difluoromethoxy)-3-methylcyclobutyl]acetamide (PubChem CID 171474481) has the molecular formula C29H34BrF4N3O2 and a molecular weight of 612.51 g/mol. Its IUPAC name is N-(4-bromo-2-pyridinyl)-N-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-2-[3-(difluoromethoxy)-3-methylcyclobutyl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-2-pyridinyl)-N-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-2-[3-(difluoromethoxy)-3-methylcyclobutyl]acetamide
• PubChem CID: 171474481
• Molecular Formula: C29H34BrF4N3O2
• Molecular Weight: 612.51 g/mol
• Exact Mass: 611.18
• IUPAC Name: N-(4-bromo-2-pyridinyl)-N-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-2-[3-(difluoromethoxy)-3-methylcyclobutyl]acetamide
• SMILES: CC1(OC(F)F)CC(CC(=O)N(CC23CCC(c4ccc(C(C)(F)F)cn4)(CC2)CC3)c2cc(Br)ccn2)C1
• InChI: InChI=1S/C29H34BrF4N3O2/c1-26(39-25(31)32)15-19(16-26)13-24(38)37(23-14-21(30)5-12-35-23)18-28-6-9-29(10-7-28,11-8-28)22-4-3-20(17-36-22)27(2,33)34/h3-5,12,14,17,19,25H,6-11,13,15-16,18H2,1-2H3
• InChIKey: LJCOCFGJHLHNPM-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 55.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.51
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-pyridinyl)-N-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-2-[3-(difluoromethoxy)-3-methylcyclobutyl]acetamide?

The IUPAC name of N-(4-bromo-2-pyridinyl)-N-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-2-[3-(difluoromethoxy)-3-methylcyclobutyl]acetamide (CID 171474481) is N-(4-bromo-2-pyridinyl)-N-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-2-[3-(difluoromethoxy)-3-methylcyclobutyl]acetamide.

What is the SMILES notation for N-(4-bromo-2-pyridinyl)-N-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-2-[3-(difluoromethoxy)-3-methylcyclobutyl]acetamide?

The canonical SMILES for N-(4-bromo-2-pyridinyl)-N-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-2-[3-(difluoromethoxy)-3-methylcyclobutyl]acetamide is CC1(OC(F)F)CC(CC(=O)N(CC23CCC(c4ccc(C(C)(F)F)cn4)(CC2)CC3)c2cc(Br)ccn2)C1.

What is the InChIKey of N-(4-bromo-2-pyridinyl)-N-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-2-[3-(difluoromethoxy)-3-methylcyclobutyl]acetamide?

The InChIKey is LJCOCFGJHLHNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BrF4N3O2/c1-26(39-25(31)32)15-19(16-26)13-24(38)37(23-14-21(30)5-12-35-23)18-28-6-9-29(10-7-28,11-8-28)22-4-3-20(17-36-22)27(2,33)34/h3-5,12,14,17,19,25H,6-11,13,15-16,18H2,1-2H3.

What are the key properties of N-(4-bromo-2-pyridinyl)-N-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-2-[3-(difluoromethoxy)-3-methylcyclobutyl]acetamide?

N-(4-bromo-2-pyridinyl)-N-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-2-[3-(difluoromethoxy)-3-methylcyclobutyl]acetamide has a molecular weight of 612.51 g/mol, XLogP of 7.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2-pyridinyl)-N-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-2-[3-(difluoromethoxy)-3-methylcyclobutyl]acetamide is sourced from PubChem (CID 171474481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).