(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-fluoropyrrolidine-2-carboxamide

C31H31FN6O4 — CID 118322573

About (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118322573) has the molecular formula C31H31FN6O4 and a molecular weight of 570.63 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 118322573
• Molecular Formula: C31H31FN6O4
• Molecular Weight: 570.63 g/mol
• Exact Mass: 570.24
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc3c2OC(C)(C)C3)c2ccc(Nc3cncnc3)cc12
• InChI: InChI=1S/C31H31FN6O4/c1-18(39)24-15-37(26-8-7-21(10-23(24)26)35-22-12-33-17-34-13-22)16-28(40)38-14-20(32)9-27(38)30(41)36-25-6-4-5-19-11-31(2,3)42-29(19)25/h4-8,10,12-13,15,17,20,27,35H,9,11,14,16H2,1-3H3,(H,36,41)/t20-,27+/m1/s1
• InChIKey: WZHHICLBIJGXRJ-HRFSGMKKSA-N
• XLogP: 4.67
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.63
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-fluoropyrrolidine-2-carboxamide (CID 118322573) is (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc3c2OC(C)(C)C3)c2ccc(Nc3cncnc3)cc12.

What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is WZHHICLBIJGXRJ-HRFSGMKKSA-N. The full InChI is InChI=1S/C31H31FN6O4/c1-18(39)24-15-37(26-8-7-21(10-23(24)26)35-22-12-33-17-34-13-22)16-28(40)38-14-20(32)9-27(38)30(41)36-25-6-4-5-19-11-31(2,3)42-29(19)25/h4-8,10,12-13,15,17,20,27,35H,9,11,14,16H2,1-3H3,(H,36,41)/t20-,27+/m1/s1.

What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-fluoropyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 570.63 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118322573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).