2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]-N,N-diethylethanamine

C32H29F5N4O — CID 59130648

About 2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]-N,N-diethylethanamine

2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]-N,N-diethylethanamine (PubChem CID 59130648) has the molecular formula C32H29F5N4O and a molecular weight of 580.60 g/mol. Its IUPAC name is 2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]-N,N-diethylethanamine.

Molecular Properties

• Compound Name: 2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]-N,N-diethylethanamine
• PubChem CID: 59130648
• Molecular Formula: C32H29F5N4O
• Molecular Weight: 580.60 g/mol
• Exact Mass: 580.23
• IUPAC Name: 2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]-N,N-diethylethanamine
• SMILES: CCN(CC)CCOc1ccc(-c2ccc(Cn3ccc4nc(-c5cccc(F)c5F)nc-4c3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C32H29F5N4O/c1-3-40(4-2)16-17-42-23-12-13-24(26(18-23)32(35,36)37)22-10-8-21(9-11-22)19-41-15-14-28-29(20-41)39-31(38-28)25-6-5-7-27(33)30(25)34/h5-15,18,20H,3-4,16-17,19H2,1-2H3
• InChIKey: WZEKYBQHOINKGX-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 43.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.60
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]-N,N-diethylethanamine?

The IUPAC name of 2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]-N,N-diethylethanamine (CID 59130648) is 2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]-N,N-diethylethanamine.

What is the SMILES notation for 2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]-N,N-diethylethanamine?

The canonical SMILES for 2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]-N,N-diethylethanamine is CCN(CC)CCOc1ccc(-c2ccc(Cn3ccc4nc(-c5cccc(F)c5F)nc-4c3)cc2)c(C(F)(F)F)c1.

What is the InChIKey of 2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]-N,N-diethylethanamine?

The InChIKey is WZEKYBQHOINKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F5N4O/c1-3-40(4-2)16-17-42-23-12-13-24(26(18-23)32(35,36)37)22-10-8-21(9-11-22)19-41-15-14-28-29(20-41)39-31(38-28)25-6-5-7-27(33)30(25)34/h5-15,18,20H,3-4,16-17,19H2,1-2H3.

What are the key properties of 2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]-N,N-diethylethanamine?

2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]-N,N-diethylethanamine has a molecular weight of 580.60 g/mol, XLogP of 7.78, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]phenyl]-3-(trifluoromethyl)phenoxy]-N,N-diethylethanamine is sourced from PubChem (CID 59130648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).