(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-[5-fluoro-3-(2-methylpyrazol-3-yl)indol-1-yl]ethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C30H41FN6O2 — CID 166868118

About (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-[5-fluoro-3-(2-methylpyrazol-3-yl)indol-1-yl]ethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-[5-fluoro-3-(2-methylpyrazol-3-yl)indol-1-yl]ethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 166868118) has the molecular formula C30H41FN6O2 and a molecular weight of 536.70 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-[5-fluoro-3-(2-methylpyrazol-3-yl)indol-1-yl]ethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-[5-fluoro-3-(2-methylpyrazol-3-yl)indol-1-yl]ethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 166868118
• Molecular Formula: C30H41FN6O2
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.33
• IUPAC Name: (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-[5-fluoro-3-(2-methylpyrazol-3-yl)indol-1-yl]ethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CCn1cc(-c2ccnn2C)c2cc(F)ccc21)C1CCCCC1
• InChI: InChI=1S/C30H41FN6O2/c1-20(32-2)29(38)34-28(21-8-5-4-6-9-21)30(39)37-16-7-10-23(37)14-17-36-19-25(26-13-15-33-35(26)3)24-18-22(31)11-12-27(24)36/h11-13,15,18-21,23,28,32H,4-10,14,16-17H2,1-3H3,(H,34,38)/t20-,23-,28-/m0/s1
• InChIKey: NMYQRYKFVHSIBU-GTFGCAHESA-N
• XLogP: 4.24
• TPSA: 84.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.70
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-[5-fluoro-3-(2-methylpyrazol-3-yl)indol-1-yl]ethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-[5-fluoro-3-(2-methylpyrazol-3-yl)indol-1-yl]ethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 166868118) is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-[5-fluoro-3-(2-methylpyrazol-3-yl)indol-1-yl]ethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-[5-fluoro-3-(2-methylpyrazol-3-yl)indol-1-yl]ethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-[5-fluoro-3-(2-methylpyrazol-3-yl)indol-1-yl]ethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CCn1cc(-c2ccnn2C)c2cc(F)ccc21)C1CCCCC1.

What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-[5-fluoro-3-(2-methylpyrazol-3-yl)indol-1-yl]ethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The InChIKey is NMYQRYKFVHSIBU-GTFGCAHESA-N. The full InChI is InChI=1S/C30H41FN6O2/c1-20(32-2)29(38)34-28(21-8-5-4-6-9-21)30(39)37-16-7-10-23(37)14-17-36-19-25(26-13-15-33-35(26)3)24-18-22(31)11-12-27(24)36/h11-13,15,18-21,23,28,32H,4-10,14,16-17H2,1-3H3,(H,34,38)/t20-,23-,28-/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-[5-fluoro-3-(2-methylpyrazol-3-yl)indol-1-yl]ethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-[5-fluoro-3-(2-methylpyrazol-3-yl)indol-1-yl]ethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 536.70 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[2-[5-fluoro-3-(2-methylpyrazol-3-yl)indol-1-yl]ethyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 166868118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).