[(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methanone

C26H26FN7O — CID 124971180

About [(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methanone

[(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methanone (PubChem CID 124971180) has the molecular formula C26H26FN7O and a molecular weight of 471.54 g/mol. Its IUPAC name is [(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methanone
• PubChem CID: 124971180
• Molecular Formula: C26H26FN7O
• Molecular Weight: 471.54 g/mol
• Exact Mass: 471.22
• IUPAC Name: [(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methanone
• SMILES: CN(C)c1ncc(-c2cccc(F)c2)c([C@@H]2CCCN2C(=O)c2cccc(-c3cnn(C)c3)n2)n1
• InChI: InChI=1S/C26H26FN7O/c1-32(2)26-28-15-20(17-7-4-8-19(27)13-17)24(31-26)23-11-6-12-34(23)25(35)22-10-5-9-21(30-22)18-14-29-33(3)16-18/h4-5,7-10,13-16,23H,6,11-12H2,1-3H3/t23-/m0/s1
• InChIKey: JUWWVOPXEHVUBN-QHCPKHFHSA-N
• XLogP: 4.12
• TPSA: 80.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.54
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methanone?

The IUPAC name of [(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methanone (CID 124971180) is [(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methanone.

What is the SMILES notation for [(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methanone?

The canonical SMILES for [(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methanone is CN(C)c1ncc(-c2cccc(F)c2)c([C@@H]2CCCN2C(=O)c2cccc(-c3cnn(C)c3)n2)n1.

What is the InChIKey of [(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methanone?

The InChIKey is JUWWVOPXEHVUBN-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26FN7O/c1-32(2)26-28-15-20(17-7-4-8-19(27)13-17)24(31-26)23-11-6-12-34(23)25(35)22-10-5-9-21(30-22)18-14-29-33(3)16-18/h4-5,7-10,13-16,23H,6,11-12H2,1-3H3/t23-/m0/s1.

What are the key properties of [(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methanone?

[(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methanone has a molecular weight of 471.54 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[2-(dimethylamino)-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 124971180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).