(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-[2-[2-methoxyethyl(methyl)amino]ethyl]-5-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide

C31H39FN8O5 — CID 126643275

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-[2-[2-methoxyethyl(methyl)amino]ethyl]-5-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-[2-[2-methoxyethyl(methyl)amino]ethyl]-5-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide (PubChem CID 126643275) has the molecular formula C31H39FN8O5 and a molecular weight of 622.70 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-[2-[2-methoxyethyl(methyl)amino]ethyl]-5-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-[2-[2-methoxyethyl(methyl)amino]ethyl]-5-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 126643275
• Molecular Formula: C31H39FN8O5
• Molecular Weight: 622.70 g/mol
• Exact Mass: 622.30
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-[2-[2-methoxyethyl(methyl)amino]ethyl]-5-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide
• SMILES: COCCN(C)CCN1CC(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc32)CC1=O
• InChI: InChI=1S/C31H39FN8O5/c1-19(41)30-25-11-21(22-14-33-20(2)34-15-22)5-6-26(25)40(36-30)18-29(43)39-16-23(32)12-27(39)31(44)35-24-13-28(42)38(17-24)8-7-37(3)9-10-45-4/h5-6,11,14-15,23-24,27H,7-10,12-13,16-18H2,1-4H3,(H,35,44)/t23-,24?,27+/m1/s1
• InChIKey: IXOSDSLTMAYVDU-WRNLUVMSSA-N
• XLogP: 1.24
• TPSA: 142.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.70
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-[2-[2-methoxyethyl(methyl)amino]ethyl]-5-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-[2-[2-methoxyethyl(methyl)amino]ethyl]-5-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide (CID 126643275) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-[2-[2-methoxyethyl(methyl)amino]ethyl]-5-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-[2-[2-methoxyethyl(methyl)amino]ethyl]-5-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-[2-[2-methoxyethyl(methyl)amino]ethyl]-5-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide is COCCN(C)CCN1CC(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(C)=O)c3cc(-c4cnc(C)nc4)ccc32)CC1=O.

What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-[2-[2-methoxyethyl(methyl)amino]ethyl]-5-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is IXOSDSLTMAYVDU-WRNLUVMSSA-N. The full InChI is InChI=1S/C31H39FN8O5/c1-19(41)30-25-11-21(22-14-33-20(2)34-15-22)5-6-26(25)40(36-30)18-29(43)39-16-23(32)12-27(39)31(44)35-24-13-28(42)38(17-24)8-7-37(3)9-10-45-4/h5-6,11,14-15,23-24,27H,7-10,12-13,16-18H2,1-4H3,(H,35,44)/t23-,24?,27+/m1/s1.

What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-[2-[2-methoxyethyl(methyl)amino]ethyl]-5-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-[2-[2-methoxyethyl(methyl)amino]ethyl]-5-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 622.70 g/mol, XLogP of 1.24, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-[2-[2-methoxyethyl(methyl)amino]ethyl]-5-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126643275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).