1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one

C25H29F2N5O3 — CID 139527159

About 1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one

1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one (PubChem CID 139527159) has the molecular formula C25H29F2N5O3 and a molecular weight of 485.54 g/mol. Its IUPAC name is 1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one
• PubChem CID: 139527159
• Molecular Formula: C25H29F2N5O3
• Molecular Weight: 485.54 g/mol
• Exact Mass: 485.22
• IUPAC Name: 1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one
• SMILES: O=C(c1ccc(CN2CCN(C[C@H](O)CN3CCc4ccccc4C3)C2=O)nc1)N1CC(F)(F)C1
• InChI: InChI=1S/C25H29F2N5O3/c26-25(27)16-32(17-25)23(34)19-5-6-21(28-11-19)13-30-9-10-31(24(30)35)15-22(33)14-29-8-7-18-3-1-2-4-20(18)12-29/h1-6,11,22,33H,7-10,12-17H2/t22-/m1/s1
• InChIKey: SADVGYSEJMURNJ-JOCHJYFZSA-N
• XLogP: 1.83
• TPSA: 80.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.54
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?

The IUPAC name of 1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one (CID 139527159) is 1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one.

What is the SMILES notation for 1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?

The canonical SMILES for 1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one is O=C(c1ccc(CN2CCN(C[C@H](O)CN3CCc4ccccc4C3)C2=O)nc1)N1CC(F)(F)C1.

What is the InChIKey of 1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?

The InChIKey is SADVGYSEJMURNJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H29F2N5O3/c26-25(27)16-32(17-25)23(34)19-5-6-21(28-11-19)13-30-9-10-31(24(30)35)15-22(33)14-29-8-7-18-3-1-2-4-20(18)12-29/h1-6,11,22,33H,7-10,12-17H2/t22-/m1/s1.

What are the key properties of 1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one?

1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one has a molecular weight of 485.54 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-pyridinyl]methyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazolidin-2-one is sourced from PubChem (CID 139527159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).