(2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide

C34H31FN6O3 — CID 161045540

About (2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide

(2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 161045540) has the molecular formula C34H31FN6O3 and a molecular weight of 590.66 g/mol. Its IUPAC name is (2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 161045540
• Molecular Formula: C34H31FN6O3
• Molecular Weight: 590.66 g/mol
• Exact Mass: 590.24
• IUPAC Name: (2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2CCC[C@H]2C(=O)Nc2cccc(-c3ccccc3C)c2F)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C34H31FN6O3/c1-20-8-4-5-9-25(20)26-10-6-11-28(32(26)35)38-34(44)30-12-7-15-40(30)31(43)19-41-29-14-13-23(24-17-36-22(3)37-18-24)16-27(29)33(39-41)21(2)42/h4-6,8-11,13-14,16-18,30H,7,12,15,19H2,1-3H3,(H,38,44)/t30-/m0/s1
• InChIKey: OAWBUQWNUPDMRK-PMERELPUSA-N
• XLogP: 5.75
• TPSA: 110.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.66
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide (CID 161045540) is (2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2CCC[C@H]2C(=O)Nc2cccc(-c3ccccc3C)c2F)c2ccc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide?

The InChIKey is OAWBUQWNUPDMRK-PMERELPUSA-N. The full InChI is InChI=1S/C34H31FN6O3/c1-20-8-4-5-9-25(20)26-10-6-11-28(32(26)35)38-34(44)30-12-7-15-40(30)31(43)19-41-29-14-13-23(24-17-36-22(3)37-18-24)16-27(29)33(39-41)21(2)42/h4-6,8-11,13-14,16-18,30H,7,12,15,19H2,1-3H3,(H,38,44)/t30-/m0/s1.

What are the key properties of (2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide?

(2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 590.66 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 161045540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).