3-(3-chlorophenyl)-1-[3-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]propan-1-one

C24H24ClFN4O — CID 127251338

About 3-(3-chlorophenyl)-1-[3-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]propan-1-one

3-(3-chlorophenyl)-1-[3-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 127251338) has the molecular formula C24H24ClFN4O and a molecular weight of 438.93 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[3-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-1-[3-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
• PubChem CID: 127251338
• Molecular Formula: C24H24ClFN4O
• Molecular Weight: 438.93 g/mol
• Exact Mass: 438.16
• IUPAC Name: 3-(3-chlorophenyl)-1-[3-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
• SMILES: Cc1cc(Nc2ccc(F)cn2)cc(C2CCN(C(=O)CCc3cccc(Cl)c3)C2)n1
• InChI: InChI=1S/C24H24ClFN4O/c1-16-11-21(29-23-7-6-20(26)14-27-23)13-22(28-16)18-9-10-30(15-18)24(31)8-5-17-3-2-4-19(25)12-17/h2-4,6-7,11-14,18H,5,8-10,15H2,1H3,(H,27,28,29)
• InChIKey: YFACHLRFFQWHSG-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.93
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-(3-chlorophenyl)-1-[3-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]propan-1-one (CID 127251338) is 3-(3-chlorophenyl)-1-[3-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]propan-1-one.

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

The canonical SMILES for 3-(3-chlorophenyl)-1-[3-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]propan-1-one is Cc1cc(Nc2ccc(F)cn2)cc(C2CCN(C(=O)CCc3cccc(Cl)c3)C2)n1.

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

The InChIKey is YFACHLRFFQWHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O/c1-16-11-21(29-23-7-6-20(26)14-27-23)13-22(28-16)18-9-10-30(15-18)24(31)8-5-17-3-2-4-19(25)12-17/h2-4,6-7,11-14,18H,5,8-10,15H2,1H3,(H,27,28,29).

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

3-(3-chlorophenyl)-1-[3-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 438.93 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-1-[3-[4-[(5-fluoro-2-pyridinyl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 127251338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).