[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 1-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxylate

C31H32Cl2F2N2O7 — CID 71113157

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 1-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxylate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 1-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxylate (PubChem CID 71113157) has the molecular formula C31H32Cl2F2N2O7 and a molecular weight of 653.51 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 1-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 1-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxylate
• PubChem CID: 71113157
• Molecular Formula: C31H32Cl2F2N2O7
• Molecular Weight: 653.51 g/mol
• Exact Mass: 652.16
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 1-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxylate
• SMILES: COC(=O)c1cc(CN2CCCC2C(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)oc1C
• InChI: InChI=1S/C31H32Cl2F2N2O7/c1-17-21(29(38)40-2)11-20(42-17)15-37-9-3-4-25(37)30(39)43-27(12-22-23(32)13-36-14-24(22)33)19-7-8-26(44-31(34)35)28(10-19)41-16-18-5-6-18/h7-8,10-11,13-14,18,25,27,31H,3-6,9,12,15-16H2,1-2H3/t25?,27-/m0/s1
• InChIKey: NWMOFMIVIGZUOU-GPNIZQGCSA-N
• XLogP: 6.96
• TPSA: 100.33 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.51
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 1-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxylate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 1-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxylate (CID 71113157) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 1-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 1-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxylate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 1-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxylate is COC(=O)c1cc(CN2CCCC2C(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)oc1C.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 1-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxylate?

The InChIKey is NWMOFMIVIGZUOU-GPNIZQGCSA-N. The full InChI is InChI=1S/C31H32Cl2F2N2O7/c1-17-21(29(38)40-2)11-20(42-17)15-37-9-3-4-25(37)30(39)43-27(12-22-23(32)13-36-14-24(22)33)19-7-8-26(44-31(34)35)28(10-19)41-16-18-5-6-18/h7-8,10-11,13-14,18,25,27,31H,3-6,9,12,15-16H2,1-2H3/t25?,27-/m0/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 1-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxylate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 1-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 653.51 g/mol, XLogP of 6.96, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 1-[(4-methoxycarbonyl-5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 71113157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).