N-[1-cyclohexyl-2-[2-[6-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C29H39FN6O2 — CID 58111916

About N-[1-cyclohexyl-2-[2-[6-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

N-[1-cyclohexyl-2-[2-[6-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 58111916) has the molecular formula C29H39FN6O2 and a molecular weight of 522.67 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-[2-[6-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[1-cyclohexyl-2-[2-[6-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 58111916
• Molecular Formula: C29H39FN6O2
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.31
• IUPAC Name: N-[1-cyclohexyl-2-[2-[6-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• SMILES: CNC(C)C(=O)NC(C(=O)N1CCCC1c1cc(N2CCc3ccc(F)cc32)nc(C)n1)C1CCCCC1
• InChI: InChI=1S/C29H39FN6O2/c1-18(31-3)28(37)34-27(21-8-5-4-6-9-21)29(38)36-14-7-10-24(36)23-17-26(33-19(2)32-23)35-15-13-20-11-12-22(30)16-25(20)35/h11-12,16-18,21,24,27,31H,4-10,13-15H2,1-3H3,(H,34,37)
• InChIKey: LMXRCVIBVVSIRR-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2-[2-[6-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The IUPAC name of N-[1-cyclohexyl-2-[2-[6-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 58111916) is N-[1-cyclohexyl-2-[2-[6-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

What is the SMILES notation for N-[1-cyclohexyl-2-[2-[6-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The canonical SMILES for N-[1-cyclohexyl-2-[2-[6-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CNC(C)C(=O)NC(C(=O)N1CCCC1c1cc(N2CCc3ccc(F)cc32)nc(C)n1)C1CCCCC1.

What is the InChIKey of N-[1-cyclohexyl-2-[2-[6-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The InChIKey is LMXRCVIBVVSIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN6O2/c1-18(31-3)28(37)34-27(21-8-5-4-6-9-21)29(38)36-14-7-10-24(36)23-17-26(33-19(2)32-23)35-15-13-20-11-12-22(30)16-25(20)35/h11-12,16-18,21,24,27,31H,4-10,13-15H2,1-3H3,(H,34,37).

What are the key properties of N-[1-cyclohexyl-2-[2-[6-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

N-[1-cyclohexyl-2-[2-[6-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 522.67 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclohexyl-2-[2-[6-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 58111916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).