acetonitrile;methyl (2S,4S)-2-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;methyl (2S,4S)-2-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-4-methoxypyrrolidine-1-carboxylate

C53H55Cl2F6N7O10 — CID 161384871

About acetonitrile;methyl (2S,4S)-2-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;methyl (2S,4S)-2-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-4-methoxypyrrolidine-1-carboxylate

acetonitrile;methyl (2S,4S)-2-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;methyl (2S,4S)-2-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-4-methoxypyrrolidine-1-carboxylate (PubChem CID 161384871) has the molecular formula C53H55Cl2F6N7O10 and a molecular weight of 1134.96 g/mol. Its IUPAC name is acetonitrile;methyl (2S,4S)-2-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;methyl (2S,4S)-2-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: acetonitrile;methyl (2S,4S)-2-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;methyl (2S,4S)-2-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-4-methoxypyrrolidine-1-carboxylate
• PubChem CID: 161384871
• Molecular Formula: C53H55Cl2F6N7O10
• Molecular Weight: 1134.96 g/mol
• Exact Mass: 1133.33
• IUPAC Name: acetonitrile;methyl (2S,4S)-2-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;methyl (2S,4S)-2-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-4-methoxypyrrolidine-1-carboxylate
• SMILES: CC#N.COC(=O)N1C[C@@H](O)C[C@H]1C(=O)N(c1cccc(F)c1)[C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl.COC(=O)N1C[C@@H](OC)C[C@H]1C(=O)N(c1cccc(F)c1)[C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl
• InChI: InChI=1S/C26H27ClF3N3O5.C25H25ClF3N3O5.C2H3N/c1-37-18-11-21(32(14-18)25(36)38-2)24(35)33(17-7-5-6-15(28)10-17)22(19-8-3-4-9-20(19)27)23(34)31-16-12-26(29,30)13-16;1-37-24(36)31-13-17(33)10-20(31)23(35)32(16-6-4-5-14(27)9-16)21(18-7-2-3-8-19(18)26)22(34)30-15-11-25(28,29)12-15;1-2-3/h3-10,16,18,21-22H,11-14H2,1-2H3,(H,31,34);2-9,15,17,20-21,33H,10-13H2,1H3,(H,30,34);1H3/t18-,21-,22-;17-,20-,21-;/m00./s1
• InChIKey: VSEXZPLBPWZJFJ-MACXVMLGSA-N
• XLogP: 8.52
• TPSA: 211.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1134.96
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of acetonitrile;methyl (2S,4S)-2-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;methyl (2S,4S)-2-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-4-methoxypyrrolidine-1-carboxylate?

The IUPAC name of acetonitrile;methyl (2S,4S)-2-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;methyl (2S,4S)-2-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-4-methoxypyrrolidine-1-carboxylate (CID 161384871) is acetonitrile;methyl (2S,4S)-2-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;methyl (2S,4S)-2-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-4-methoxypyrrolidine-1-carboxylate.

What is the SMILES notation for acetonitrile;methyl (2S,4S)-2-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;methyl (2S,4S)-2-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-4-methoxypyrrolidine-1-carboxylate?

The canonical SMILES for acetonitrile;methyl (2S,4S)-2-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;methyl (2S,4S)-2-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-4-methoxypyrrolidine-1-carboxylate is CC#N.COC(=O)N1C[C@@H](O)C[C@H]1C(=O)N(c1cccc(F)c1)[C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl.COC(=O)N1C[C@@H](OC)C[C@H]1C(=O)N(c1cccc(F)c1)[C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl.

What is the InChIKey of acetonitrile;methyl (2S,4S)-2-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;methyl (2S,4S)-2-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-4-methoxypyrrolidine-1-carboxylate?

The InChIKey is VSEXZPLBPWZJFJ-MACXVMLGSA-N. The full InChI is InChI=1S/C26H27ClF3N3O5.C25H25ClF3N3O5.C2H3N/c1-37-18-11-21(32(14-18)25(36)38-2)24(35)33(17-7-5-6-15(28)10-17)22(19-8-3-4-9-20(19)27)23(34)31-16-12-26(29,30)13-16;1-37-24(36)31-13-17(33)10-20(31)23(35)32(16-6-4-5-14(27)9-16)21(18-7-2-3-8-19(18)26)22(34)30-15-11-25(28,29)12-15;1-2-3/h3-10,16,18,21-22H,11-14H2,1-2H3,(H,31,34);2-9,15,17,20-21,33H,10-13H2,1H3,(H,30,34);1H3/t18-,21-,22-;17-,20-,21-;/m00./s1.

What are the key properties of acetonitrile;methyl (2S,4S)-2-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;methyl (2S,4S)-2-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-4-methoxypyrrolidine-1-carboxylate?

acetonitrile;methyl (2S,4S)-2-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;methyl (2S,4S)-2-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 1134.96 g/mol, XLogP of 8.52, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;methyl (2S,4S)-2-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate;methyl (2S,4S)-2-[[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-(3-fluorophenyl)carbamoyl]-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 161384871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).