(2S,4R)-1-[2-[(2S,3S)-3-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl-methylamino]oxiran-2-yl]piperidin-2-yl]-1-hydroxyethyl]-N-[(1-methylindazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide

C38H54FN7O3 — CID 166139830

About (2S,4R)-1-[2-[(2S,3S)-3-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl-methylamino]oxiran-2-yl]piperidin-2-yl]-1-hydroxyethyl]-N-[(1-methylindazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[(2S,3S)-3-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl-methylamino]oxiran-2-yl]piperidin-2-yl]-1-hydroxyethyl]-N-[(1-methylindazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 166139830) has the molecular formula C38H54FN7O3 and a molecular weight of 675.89 g/mol. Its IUPAC name is (2S,4R)-1-[2-[(2S,3S)-3-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl-methylamino]oxiran-2-yl]piperidin-2-yl]-1-hydroxyethyl]-N-[(1-methylindazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[(2S,3S)-3-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl-methylamino]oxiran-2-yl]piperidin-2-yl]-1-hydroxyethyl]-N-[(1-methylindazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 166139830
• Molecular Formula: C38H54FN7O3
• Molecular Weight: 675.89 g/mol
• Exact Mass: 675.43
• IUPAC Name: (2S,4R)-1-[2-[(2S,3S)-3-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl-methylamino]oxiran-2-yl]piperidin-2-yl]-1-hydroxyethyl]-N-[(1-methylindazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ccc(C[C@@H]2C[C@@H](C(=O)NCc3ccc4c(cnn4C)c3)N(C(O)C[C@@H]3NCCC[C@@H]3C3OC3N(C)CCN3CC[C@H](F)C3)C2)cc1
• InChI: InChI=1S/C38H54FN7O3/c1-25-6-8-26(9-7-25)17-28-19-34(37(48)41-21-27-10-11-33-29(18-27)22-42-44(33)3)46(23-28)35(47)20-32-31(5-4-13-40-32)36-38(49-36)43(2)15-16-45-14-12-30(39)24-45/h6-11,18,22,28,30-32,34-36,38,40,47H,4-5,12-17,19-21,23-24H2,1-3H3,(H,41,48)/t28-,30+,31+,32+,34+,35?,36?,38?/m1/s1
• InChIKey: GALRRQQLKMGIRG-JYZCUIACSA-N
• XLogP: 3.21
• TPSA: 101.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.89
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[(2S,3S)-3-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl-methylamino]oxiran-2-yl]piperidin-2-yl]-1-hydroxyethyl]-N-[(1-methylindazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[(2S,3S)-3-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl-methylamino]oxiran-2-yl]piperidin-2-yl]-1-hydroxyethyl]-N-[(1-methylindazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide (CID 166139830) is (2S,4R)-1-[2-[(2S,3S)-3-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl-methylamino]oxiran-2-yl]piperidin-2-yl]-1-hydroxyethyl]-N-[(1-methylindazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[(2S,3S)-3-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl-methylamino]oxiran-2-yl]piperidin-2-yl]-1-hydroxyethyl]-N-[(1-methylindazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[(2S,3S)-3-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl-methylamino]oxiran-2-yl]piperidin-2-yl]-1-hydroxyethyl]-N-[(1-methylindazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide is Cc1ccc(C[C@@H]2C[C@@H](C(=O)NCc3ccc4c(cnn4C)c3)N(C(O)C[C@@H]3NCCC[C@@H]3C3OC3N(C)CCN3CC[C@H](F)C3)C2)cc1.

What is the InChIKey of (2S,4R)-1-[2-[(2S,3S)-3-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl-methylamino]oxiran-2-yl]piperidin-2-yl]-1-hydroxyethyl]-N-[(1-methylindazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is GALRRQQLKMGIRG-JYZCUIACSA-N. The full InChI is InChI=1S/C38H54FN7O3/c1-25-6-8-26(9-7-25)17-28-19-34(37(48)41-21-27-10-11-33-29(18-27)22-42-44(33)3)46(23-28)35(47)20-32-31(5-4-13-40-32)36-38(49-36)43(2)15-16-45-14-12-30(39)24-45/h6-11,18,22,28,30-32,34-36,38,40,47H,4-5,12-17,19-21,23-24H2,1-3H3,(H,41,48)/t28-,30+,31+,32+,34+,35?,36?,38?/m1/s1.

What are the key properties of (2S,4R)-1-[2-[(2S,3S)-3-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl-methylamino]oxiran-2-yl]piperidin-2-yl]-1-hydroxyethyl]-N-[(1-methylindazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[(2S,3S)-3-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl-methylamino]oxiran-2-yl]piperidin-2-yl]-1-hydroxyethyl]-N-[(1-methylindazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 675.89 g/mol, XLogP of 3.21, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[(2S,3S)-3-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl-methylamino]oxiran-2-yl]piperidin-2-yl]-1-hydroxyethyl]-N-[(1-methylindazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166139830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).