2-[(1S)-5-chloro-1'-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]-2-methylpropanenitrile

C33H38ClF2N3O3 — CID 46919520

About 2-[(1S)-5-chloro-1'-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]-2-methylpropanenitrile

2-[(1S)-5-chloro-1'-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]-2-methylpropanenitrile (PubChem CID 46919520) has the molecular formula C33H38ClF2N3O3 and a molecular weight of 598.13 g/mol. Its IUPAC name is 2-[(1S)-5-chloro-1'-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[(1S)-5-chloro-1'-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]-2-methylpropanenitrile
• PubChem CID: 46919520
• Molecular Formula: C33H38ClF2N3O3
• Molecular Weight: 598.13 g/mol
• Exact Mass: 597.26
• IUPAC Name: 2-[(1S)-5-chloro-1'-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]-2-methylpropanenitrile
• SMILES: Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)C#N
• InChI: InChI=1S/C33H38ClF2N3O3/c1-20-14-24-27(16-28(20)34)33(42-30(24)32(2,3)19-37)8-10-38(11-9-33)31(40)26-18-39(22-6-12-41-13-7-22)17-25(26)23-5-4-21(35)15-29(23)36/h4-5,14-16,22,25-26,30H,6-13,17-18H2,1-3H3/t25-,26+,30-/m0/s1
• InChIKey: BCFFSQJVHOEAAU-MWSYKCOMSA-N
• XLogP: 6.26
• TPSA: 65.80 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.13
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-chloro-1'-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]-2-methylpropanenitrile?

The IUPAC name of 2-[(1S)-5-chloro-1'-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]-2-methylpropanenitrile (CID 46919520) is 2-[(1S)-5-chloro-1'-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]-2-methylpropanenitrile.

What is the SMILES notation for 2-[(1S)-5-chloro-1'-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]-2-methylpropanenitrile?

The canonical SMILES for 2-[(1S)-5-chloro-1'-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]-2-methylpropanenitrile is Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC1)O[C@@H]2C(C)(C)C#N.

What is the InChIKey of 2-[(1S)-5-chloro-1'-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]-2-methylpropanenitrile?

The InChIKey is BCFFSQJVHOEAAU-MWSYKCOMSA-N. The full InChI is InChI=1S/C33H38ClF2N3O3/c1-20-14-24-27(16-28(20)34)33(42-30(24)32(2,3)19-37)8-10-38(11-9-33)31(40)26-18-39(22-6-12-41-13-7-22)17-25(26)23-5-4-21(35)15-29(23)36/h4-5,14-16,22,25-26,30H,6-13,17-18H2,1-3H3/t25-,26+,30-/m0/s1.

What are the key properties of 2-[(1S)-5-chloro-1'-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]-2-methylpropanenitrile?

2-[(1S)-5-chloro-1'-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]-2-methylpropanenitrile has a molecular weight of 598.13 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-5-chloro-1'-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 46919520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).