2-(2-fluorophenyl)-1-[(3S)-3-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-methylpropan-1-one

C25H26F2N4O — CID 125023296

About 2-(2-fluorophenyl)-1-[(3S)-3-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-methylpropan-1-one

2-(2-fluorophenyl)-1-[(3S)-3-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 125023296) has the molecular formula C25H26F2N4O and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-1-[(3S)-3-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 2-(2-fluorophenyl)-1-[(3S)-3-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-methylpropan-1-one
• PubChem CID: 125023296
• Molecular Formula: C25H26F2N4O
• Molecular Weight: 436.51 g/mol
• Exact Mass: 436.21
• IUPAC Name: 2-(2-fluorophenyl)-1-[(3S)-3-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-methylpropan-1-one
• SMILES: Cc1cc(Nc2ccc(F)cn2)cc([C@H]2CCN(C(=O)C(C)(C)c3ccccc3F)C2)n1
• InChI: InChI=1S/C25H26F2N4O/c1-16-12-19(30-23-9-8-18(26)14-28-23)13-22(29-16)17-10-11-31(15-17)24(32)25(2,3)20-6-4-5-7-21(20)27/h4-9,12-14,17H,10-11,15H2,1-3H3,(H,28,29,30)/t17-/m0/s1
• InChIKey: YXCKWKWBRJWBJI-KRWDZBQOSA-N
• XLogP: 5.10
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.51
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-1-[(3S)-3-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-methylpropan-1-one?

The IUPAC name of 2-(2-fluorophenyl)-1-[(3S)-3-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-methylpropan-1-one (CID 125023296) is 2-(2-fluorophenyl)-1-[(3S)-3-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-methylpropan-1-one.

What is the SMILES notation for 2-(2-fluorophenyl)-1-[(3S)-3-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-methylpropan-1-one?

The canonical SMILES for 2-(2-fluorophenyl)-1-[(3S)-3-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-methylpropan-1-one is Cc1cc(Nc2ccc(F)cn2)cc([C@H]2CCN(C(=O)C(C)(C)c3ccccc3F)C2)n1.

What is the InChIKey of 2-(2-fluorophenyl)-1-[(3S)-3-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-methylpropan-1-one?

The InChIKey is YXCKWKWBRJWBJI-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26F2N4O/c1-16-12-19(30-23-9-8-18(26)14-28-23)13-22(29-16)17-10-11-31(15-17)24(32)25(2,3)20-6-4-5-7-21(20)27/h4-9,12-14,17H,10-11,15H2,1-3H3,(H,28,29,30)/t17-/m0/s1.

What are the key properties of 2-(2-fluorophenyl)-1-[(3S)-3-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-methylpropan-1-one?

2-(2-fluorophenyl)-1-[(3S)-3-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 436.51 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-fluorophenyl)-1-[(3S)-3-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 125023296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).