1-[(2S)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one

C25H27FN4O — CID 95835785

About 1-[(2S)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one

1-[(2S)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one (PubChem CID 95835785) has the molecular formula C25H27FN4O and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-[(2S)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one
• PubChem CID: 95835785
• Molecular Formula: C25H27FN4O
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.22
• IUPAC Name: 1-[(2S)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one
• SMILES: Cc1ccc(C(C)(C)C(=O)N2CCC[C@H]2c2cccc(Nc3ccc(F)cn3)n2)cc1
• InChI: InChI=1S/C25H27FN4O/c1-17-9-11-18(12-10-17)25(2,3)24(31)30-15-5-7-21(30)20-6-4-8-23(28-20)29-22-14-13-19(26)16-27-22/h4,6,8-14,16,21H,5,7,15H2,1-3H3,(H,27,28,29)/t21-/m0/s1
• InChIKey: ICAYCMGDNDNGAI-NRFANRHFSA-N
• XLogP: 5.31
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.52
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one?

The IUPAC name of 1-[(2S)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one (CID 95835785) is 1-[(2S)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one.

What is the SMILES notation for 1-[(2S)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one?

The canonical SMILES for 1-[(2S)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one is Cc1ccc(C(C)(C)C(=O)N2CCC[C@H]2c2cccc(Nc3ccc(F)cn3)n2)cc1.

What is the InChIKey of 1-[(2S)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one?

The InChIKey is ICAYCMGDNDNGAI-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27FN4O/c1-17-9-11-18(12-10-17)25(2,3)24(31)30-15-5-7-21(30)20-6-4-8-23(28-20)29-22-14-13-19(26)16-27-22/h4,6,8-14,16,21H,5,7,15H2,1-3H3,(H,27,28,29)/t21-/m0/s1.

What are the key properties of 1-[(2S)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one?

1-[(2S)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one has a molecular weight of 418.52 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[6-[(5-fluoro-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 95835785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).