(2S,4R)-1-[2-(3-acetyl-5-bromoindazol-1-yl)acetyl]-N-[3-(7-chloro-3H-indol-6-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C30H23BrClF2N5O3 — CID 158917516

About (2S,4R)-1-[2-(3-acetyl-5-bromoindazol-1-yl)acetyl]-N-[3-(7-chloro-3H-indol-6-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetyl-5-bromoindazol-1-yl)acetyl]-N-[3-(7-chloro-3H-indol-6-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 158917516) has the molecular formula C30H23BrClF2N5O3 and a molecular weight of 654.90 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-bromoindazol-1-yl)acetyl]-N-[3-(7-chloro-3H-indol-6-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-(3-acetyl-5-bromoindazol-1-yl)acetyl]-N-[3-(7-chloro-3H-indol-6-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 158917516
• Molecular Formula: C30H23BrClF2N5O3
• Molecular Weight: 654.90 g/mol
• Exact Mass: 653.06
• IUPAC Name: (2S,4R)-1-[2-(3-acetyl-5-bromoindazol-1-yl)acetyl]-N-[3-(7-chloro-3H-indol-6-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4c(c3Cl)N=CC4)c2F)c2ccc(Br)cc12
• InChI: InChI=1S/C30H23BrClF2N5O3/c1-15(40)28-21-11-17(31)6-8-23(21)39(37-28)14-25(41)38-13-18(33)12-24(38)30(42)36-22-4-2-3-20(27(22)34)19-7-5-16-9-10-35-29(16)26(19)32/h2-8,10-11,18,24H,9,12-14H2,1H3,(H,36,42)/t18-,24+/m1/s1
• InChIKey: JHKMZRHIIQLPBC-KOSHJBKYSA-N
• XLogP: 6.30
• TPSA: 96.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.90
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-bromoindazol-1-yl)acetyl]-N-[3-(7-chloro-3H-indol-6-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-bromoindazol-1-yl)acetyl]-N-[3-(7-chloro-3H-indol-6-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 158917516) is (2S,4R)-1-[2-(3-acetyl-5-bromoindazol-1-yl)acetyl]-N-[3-(7-chloro-3H-indol-6-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-(3-acetyl-5-bromoindazol-1-yl)acetyl]-N-[3-(7-chloro-3H-indol-6-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-5-bromoindazol-1-yl)acetyl]-N-[3-(7-chloro-3H-indol-6-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4c(c3Cl)N=CC4)c2F)c2ccc(Br)cc12.

What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-5-bromoindazol-1-yl)acetyl]-N-[3-(7-chloro-3H-indol-6-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is JHKMZRHIIQLPBC-KOSHJBKYSA-N. The full InChI is InChI=1S/C30H23BrClF2N5O3/c1-15(40)28-21-11-17(31)6-8-23(21)39(37-28)14-25(41)38-13-18(33)12-24(38)30(42)36-22-4-2-3-20(27(22)34)19-7-5-16-9-10-35-29(16)26(19)32/h2-8,10-11,18,24H,9,12-14H2,1H3,(H,36,42)/t18-,24+/m1/s1.

What are the key properties of (2S,4R)-1-[2-(3-acetyl-5-bromoindazol-1-yl)acetyl]-N-[3-(7-chloro-3H-indol-6-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

(2S,4R)-1-[2-(3-acetyl-5-bromoindazol-1-yl)acetyl]-N-[3-(7-chloro-3H-indol-6-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 654.90 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-(3-acetyl-5-bromoindazol-1-yl)acetyl]-N-[3-(7-chloro-3H-indol-6-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 158917516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).