[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[(2S)-1-[[3-(dimethylcarbamoyl)phenyl]methyl]pyrrolidin-2-yl]acetate

C34H38Cl2F2N3O5+ — CID 140603732

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[(2S)-1-[[3-(dimethylcarbamoyl)phenyl]methyl]pyrrolidin-2-yl]acetate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[(2S)-1-[[3-(dimethylcarbamoyl)phenyl]methyl]pyrrolidin-2-yl]acetate (PubChem CID 140603732) has the molecular formula C34H38Cl2F2N3O5+ and a molecular weight of 677.60 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[(2S)-1-[[3-(dimethylcarbamoyl)phenyl]methyl]pyrrolidin-2-yl]acetate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[(2S)-1-[[3-(dimethylcarbamoyl)phenyl]methyl]pyrrolidin-2-yl]acetate
• PubChem CID: 140603732
• Molecular Formula: C34H38Cl2F2N3O5+
• Molecular Weight: 677.60 g/mol
• Exact Mass: 676.22
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[(2S)-1-[[3-(dimethylcarbamoyl)phenyl]methyl]pyrrolidin-2-yl]acetate
• SMILES: CN(C)C(=O)c1cccc(CN2CCC[C@H]2CC(=O)O[C@@H](Cc2c(Cl)c[nH+]cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1
• InChI: InChI=1S/C34H37Cl2F2N3O5/c1-40(2)33(43)24-6-3-5-22(13-24)19-41-12-4-7-25(41)15-32(42)45-30(16-26-27(35)17-39-18-28(26)36)23-10-11-29(46-34(37)38)31(14-23)44-20-21-8-9-21/h3,5-6,10-11,13-14,17-18,21,25,30,34H,4,7-9,12,15-16,19-20H2,1-2H3/p+1/t25-,30-/m0/s1
• InChIKey: CSRIYGYVSWDANW-QCDSWUKFSA-O
• XLogP: 6.78
• TPSA: 82.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.60
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[(2S)-1-[[3-(dimethylcarbamoyl)phenyl]methyl]pyrrolidin-2-yl]acetate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[(2S)-1-[[3-(dimethylcarbamoyl)phenyl]methyl]pyrrolidin-2-yl]acetate (CID 140603732) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[(2S)-1-[[3-(dimethylcarbamoyl)phenyl]methyl]pyrrolidin-2-yl]acetate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[(2S)-1-[[3-(dimethylcarbamoyl)phenyl]methyl]pyrrolidin-2-yl]acetate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[(2S)-1-[[3-(dimethylcarbamoyl)phenyl]methyl]pyrrolidin-2-yl]acetate is CN(C)C(=O)c1cccc(CN2CCC[C@H]2CC(=O)O[C@@H](Cc2c(Cl)c[nH+]cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[(2S)-1-[[3-(dimethylcarbamoyl)phenyl]methyl]pyrrolidin-2-yl]acetate?

The InChIKey is CSRIYGYVSWDANW-QCDSWUKFSA-O. The full InChI is InChI=1S/C34H37Cl2F2N3O5/c1-40(2)33(43)24-6-3-5-22(13-24)19-41-12-4-7-25(41)15-32(42)45-30(16-26-27(35)17-39-18-28(26)36)23-10-11-29(46-34(37)38)31(14-23)44-20-21-8-9-21/h3,5-6,10-11,13-14,17-18,21,25,30,34H,4,7-9,12,15-16,19-20H2,1-2H3/p+1/t25-,30-/m0/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[(2S)-1-[[3-(dimethylcarbamoyl)phenyl]methyl]pyrrolidin-2-yl]acetate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[(2S)-1-[[3-(dimethylcarbamoyl)phenyl]methyl]pyrrolidin-2-yl]acetate has a molecular weight of 677.60 g/mol, XLogP of 6.78, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[(2S)-1-[[3-(dimethylcarbamoyl)phenyl]methyl]pyrrolidin-2-yl]acetate is sourced from PubChem (CID 140603732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).