1-[4-[3-[2-[(3S)-3-aminopyrrolidin-1-yl]-4-pyridinyl]-2-hydroxy-5-methylphenyl]-2-chlorophenyl]-3-methylimidazol-2-one

C26H26ClN5O2 — CID 166166634

About 1-[4-[3-[2-[(3S)-3-aminopyrrolidin-1-yl]-4-pyridinyl]-2-hydroxy-5-methylphenyl]-2-chlorophenyl]-3-methylimidazol-2-one

1-[4-[3-[2-[(3S)-3-aminopyrrolidin-1-yl]-4-pyridinyl]-2-hydroxy-5-methylphenyl]-2-chlorophenyl]-3-methylimidazol-2-one (PubChem CID 166166634) has the molecular formula C26H26ClN5O2 and a molecular weight of 475.98 g/mol. Its IUPAC name is 1-[4-[3-[2-[(3S)-3-aminopyrrolidin-1-yl]-4-pyridinyl]-2-hydroxy-5-methylphenyl]-2-chlorophenyl]-3-methylimidazol-2-one.

Molecular Properties

• Compound Name: 1-[4-[3-[2-[(3S)-3-aminopyrrolidin-1-yl]-4-pyridinyl]-2-hydroxy-5-methylphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
• PubChem CID: 166166634
• Molecular Formula: C26H26ClN5O2
• Molecular Weight: 475.98 g/mol
• Exact Mass: 475.18
• IUPAC Name: 1-[4-[3-[2-[(3S)-3-aminopyrrolidin-1-yl]-4-pyridinyl]-2-hydroxy-5-methylphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
• SMILES: Cc1cc(-c2ccnc(N3CC[C@H](N)C3)c2)c(O)c(-c2ccc(-n3ccn(C)c3=O)c(Cl)c2)c1
• InChI: InChI=1S/C26H26ClN5O2/c1-16-11-20(17-3-4-23(22(27)13-17)32-10-9-30(2)26(32)34)25(33)21(12-16)18-5-7-29-24(14-18)31-8-6-19(28)15-31/h3-5,7,9-14,19,33H,6,8,15,28H2,1-2H3/t19-/m0/s1
• InChIKey: ORILWCBPZNDYGZ-IBGZPJMESA-N
• XLogP: 4.11
• TPSA: 89.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.98
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[2-[(3S)-3-aminopyrrolidin-1-yl]-4-pyridinyl]-2-hydroxy-5-methylphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?

The IUPAC name of 1-[4-[3-[2-[(3S)-3-aminopyrrolidin-1-yl]-4-pyridinyl]-2-hydroxy-5-methylphenyl]-2-chlorophenyl]-3-methylimidazol-2-one (CID 166166634) is 1-[4-[3-[2-[(3S)-3-aminopyrrolidin-1-yl]-4-pyridinyl]-2-hydroxy-5-methylphenyl]-2-chlorophenyl]-3-methylimidazol-2-one.

What is the SMILES notation for 1-[4-[3-[2-[(3S)-3-aminopyrrolidin-1-yl]-4-pyridinyl]-2-hydroxy-5-methylphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?

The canonical SMILES for 1-[4-[3-[2-[(3S)-3-aminopyrrolidin-1-yl]-4-pyridinyl]-2-hydroxy-5-methylphenyl]-2-chlorophenyl]-3-methylimidazol-2-one is Cc1cc(-c2ccnc(N3CC[C@H](N)C3)c2)c(O)c(-c2ccc(-n3ccn(C)c3=O)c(Cl)c2)c1.

What is the InChIKey of 1-[4-[3-[2-[(3S)-3-aminopyrrolidin-1-yl]-4-pyridinyl]-2-hydroxy-5-methylphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?

The InChIKey is ORILWCBPZNDYGZ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H26ClN5O2/c1-16-11-20(17-3-4-23(22(27)13-17)32-10-9-30(2)26(32)34)25(33)21(12-16)18-5-7-29-24(14-18)31-8-6-19(28)15-31/h3-5,7,9-14,19,33H,6,8,15,28H2,1-2H3/t19-/m0/s1.

What are the key properties of 1-[4-[3-[2-[(3S)-3-aminopyrrolidin-1-yl]-4-pyridinyl]-2-hydroxy-5-methylphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?

1-[4-[3-[2-[(3S)-3-aminopyrrolidin-1-yl]-4-pyridinyl]-2-hydroxy-5-methylphenyl]-2-chlorophenyl]-3-methylimidazol-2-one has a molecular weight of 475.98 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[2-[(3S)-3-aminopyrrolidin-1-yl]-4-pyridinyl]-2-hydroxy-5-methylphenyl]-2-chlorophenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166166634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).